methyl 3-[(3-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: 361484
• 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(CC2)Cc1cc(Cl)ccc1)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-31-24(30)23-20-7-9-27(15-17-4-2-6-19(25)12-17)10-11-28(20)22(29)13-21(23)32-16-18-5-3-8-26-14-18/h2-6,8,12-14H,7,9-11,15-16H2,1H3
• InChIKey: LLQBTOPZJDNOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-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-[(3-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-(3-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): 0.75444514
• LogD (pH = 7.4): 2.1999605
• Log P: 2.3562956
• 摩尔折射率: 124.2129 cm^3
• 极化性: 47.09232 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: -3.39
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6