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

• ChemBase编号: 331965
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(C)cccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C24H28N4O3S/c1-17-6-4-5-7-18(17)13-27-9-8-20-23(21(31-3)12-22(29)28(20)11-10-27)24(30)26(2)14-19-15-32-16-25-19/h4-7,12,15-16H,8-11,13-14H2,1-3H3
• InChIKey: MPQJIGVSGDRXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[(2-methylphenyl)methyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-[(2-methylphenyl)methyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-(2-methylbenzyl)-7-oxo-N-(1,3-thiazol-4-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80731374
• LogD (pH = 7.4): 0.92708045
• Log P: 1.4847915
• 摩尔折射率: 128.1389 cm^3
• 极化性: 47.946827 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 2.0
• LOG S: -2.73
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5