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

• ChemBase编号: 409937
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(Cl)cccc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-31-24(30)23-20-8-10-27(15-18-6-2-3-7-19(18)25)11-12-28(20)22(29)13-21(23)32-16-17-5-4-9-26-14-17/h2-7,9,13-14H,8,10-12,15-16H2,1H3
• InChIKey: IZEVSRMHIGDTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-chlorophenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-chlorophenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chlorobenzyl)-7-oxo-9-(3-pyridinylmethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7811208
• LogD (pH = 7.4): 2.2081347
• Log P: 2.3562956
• 摩尔折射率: 124.2129 cm^3
• 极化性: 47.096226 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6