![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-aon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]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-aon, 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-aon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl] -2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 542.58 | - |
| puing ghoil (ri dùil) | 692.9±65.0 °C | Brùth: 760 Torr |
| Dùmhlachd (Ro-innse) | 1.33 ± 0.1 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr |
| pKa (Air a ro-innse) | 12.51±0.60 | Teòthachd as searbhach: 25 °C |
Canonical SMILES 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
Iuchrach InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Ainm eile do'n t-Suim so
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3 ′: 4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spectra ri fhaighinn
1H NMR
13C NMR
Aifreann
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Staid | 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 a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Staid | 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 | Staid | 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 |
| Mòr-fhuasgladh gnèitheach | 3.6 x 10-4 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-4 g/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 6.6 x 10-7 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-7 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 542.58 | ||
| pKa | 12.51±0.60 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
| Brùthadh vapor | 3.73 x 10-20 Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dùmhlachd
| Seilbh | Luach | Staid | Stòr |
| Dùmhlachd | 1.33 ± 0.1 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
| Meud Molar | 404.9 ± 7.0 cm3 / mol | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 9 | (1) ACD | |
| H Luchd-gabhail | 9 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 10 | (1) ACD | |
| logP | 4.839±0.618 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 542.58 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Raon uachdar Polar | 99.1 A2 | (1) ACD | |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Staid | Stòr |
| Rubha Goil | 692.9±65.0 °C | Brùth: 760 Torr | (1) ACD |
| Enthalpy vaporization | 106.61 ± 3.0 kJ / mol | Brùth: 760 Torr | (1) ACD |
| Flash puing | 372.8±34.3 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1H NMR
13C NMR
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