![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methocsai phenyl)phenylmethocsai]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Ìomhaigh Sònraichte](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methocsai phenyl)phenylmethocsai]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Prìomh Thogalaichean Fiosaigeach | Luach | Suidheachadh |
| Cuideam Moileciuil | 542.58 | - |
| Puing Goil (Ro-innse) | 692.9±65.0 °C | Brùthadh: 760 Torr |
| Dlùths (Ro-innse) | 1.33±0.1 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr |
| pKa (Ro-innse) | 12.51±0.60 | Teòthachd as searbhaiche: 25 °C |
Gàire Canònach O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1/s1
Iuchair InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Ainm eile airson an stuth seo
(2R,3R,3aS,9aR)-2-[[Bis(4-methocsaiphenyl)phenylmethocsai]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′,3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Speactra ri fhaighinn
1H NMR
13C NMR
Aifreann
| Togalaichean a tha rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dlùths |
| Lipinski |
| Co-cheangailte ri Structar |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Suidheachadh | Stòr |
| Factar Bith-chruinneachaidh | 2800 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2800 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 2790 | pH 10; Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Suidheachadh | Stòr |
| Còc | 10200 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| Còc | 10200 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 10200 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Tomad | 3.6 x 10-4 g/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 3.6 x 10-4 g/L | Uisge gun bhùfradh pH 7.00; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Molar | 6.6 x 10-7 mol/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.7 x 10-7 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 6.6 x 10-7 mol/L | Uisge gun bhùfradh pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 542.58 | ||
| pKa | 12.51±0.60 | Teòthachd as searbhaiche: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Teòthachd as Bunasaiche: 25 °C | (1) ACD |
| Brùthadh-smùide | 3.73 x 10-20 Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlùths
| Seilbh | Luach | Suidheachadh | Stòr |
| Dlùths | 1.33±0.1 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
| Meud Molar | 404.9±7.0 cm3/mol | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Suidheachadh | Stòr |
| Ceanglaichean a ghabhas rothladh gu saor | 9 | (1) ACD | |
| Gabhadairean H | 9 | (1) ACD | |
| Luchd-tabhartais H | 1 | (1) ACD | |
| Suim Tabhartaiche/Gabhadair H | 10 | (1) ACD | |
| logP | 4.839±0.618 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 542.58 |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Co-cheangailte ri Structar
| Seilbh | Luach | Suidheachadh | Stòr |
| Raon Uachdar Pòlach | 99.1 A2 | (1) ACD | |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Suidheachadh | Stòr |
| Puing Goil | 692.9±65.0 °C | Brùthadh: 760 Torr | (1) ACD |
| Enthalpaidh an t-Smùideachaidh | 106.61±3.0 kJ/mol | Brùthadh: 760 Torr | (1) ACD |
| Puing Flash | 372.8±34.3 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speactra ri fhaighinn
1H NMR
13C NMR
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