3-[(2-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 409438
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(Cl)cccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-16(20-8-5-13-32-20)26-24(30)23-19-9-10-27(15-17-6-3-4-7-18(17)25)11-12-28(19)22(29)14-21(23)31-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,30)
• InChIKey: IHSJOMWGGYDVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-chlorobenzyl)-N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.453822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79072577
• LogD (pH = 7.4): 1.9953619
• Log P: 2.0882957
• 摩尔折射率: 125.1293 cm^3
• 极化性: 47.154305 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.61
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5