methyl 3-(3-chlorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 316613
• 分子式: C27H27ClN2O5
• 平均质量: 494.96668
• 单一同位素质量: 494.16084965
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(Cl)ccc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C27H27ClN2O5/c1-34-27(33)25-22-12-13-29(26(32)20-10-5-11-21(28)17-20)14-15-30(22)24(31)18-23(25)35-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-11,17-18H,6,9,12-16H2,1H3
• InChIKey: NPJXYGCYVRVQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-chlorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-chlorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6637936
• LogD (pH = 7.4): 3.6637936
• Log P: 3.6637936
• 摩尔折射率: 136.0549 cm^3
• 极化性: 51.08276 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.51
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7