methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 425217
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(nccc3)ccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H31N3O5/c1-33-27(32)26-23-10-12-29(17-19-6-4-9-22-21(19)8-5-11-28-22)13-14-30(23)25(31)16-24(26)35-18-20-7-2-3-15-34-20/h4-6,8-9,11,16,20H,2-3,7,10,12-15,17-18H2,1H3
• InChIKey: ICCWJAWSIKFNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(5-quinolinylmethyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29656625
• LogD (pH = 7.4): 1.4764664
• Log P: 2.2662625
• 摩尔折射率: 133.7294 cm^3
• 极化性: 52.301243 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.43
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6