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

• ChemBase编号: 334180
• 分子式: C25H25ClN2O4
• 平均质量: 452.93
• 单一同位素质量: 452.15028497
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(Cl)ccc1)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H25ClN2O4/c1-31-25(30)24-21-10-11-27(16-19-8-5-9-20(26)14-19)12-13-28(21)23(29)15-22(24)32-17-18-6-3-2-4-7-18/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: NEPYYMOMQZLBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-3-[(3-chlorophenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(benzyloxy)-3-[(3-chlorophenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-3-(3-chlorobenzyl)-7-oxo-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): 2.0318553
• LogD (pH = 7.4): 3.418452
• Log P: 3.573968
• 摩尔折射率: 126.3698 cm^3
• 极化性: 47.976448 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.33
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6