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

• ChemBase编号: 351943
• 分子式: C24H26ClN3O3S
• 平均质量: 471.99954
• 单一同位素质量: 471.13834039
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(Cl)ccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O3S/c1-26(14-18-7-11-32-16-18)24(30)23-20-6-8-27(15-17-4-3-5-19(25)12-17)9-10-28(20)22(29)13-21(23)31-2/h3-5,7,11-13,16H,6,8-10,14-15H2,1-2H3
• InChIKey: QLNQLEFMBTWXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2919993
• LogD (pH = 7.4): 2.5172217
• Log P: 2.615592
• 摩尔折射率: 130.3221 cm^3
• 极化性: 48.931435 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.81
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5