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

• ChemBase编号: 569196
• 分子式: C24H28N4O3S2
• 平均质量: 484.63412
• 单一同位素质量: 484.16028278
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(SC)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H28N4O3S2/c1-26(16-21-25-9-13-33-21)24(30)23-19-8-10-27(15-17-4-6-18(32-3)7-5-17)11-12-28(19)22(29)14-20(23)31-2/h4-7,9,13-14H,8,10-12,15-16H2,1-3H3
• InChIKey: UXBAHXBKVBZFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-N-(1,3-thiazol-2-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-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[4-(methylthio)benzyl]-7-oxo-N-(1,3-thiazol-2-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): -0.02020039
• LogD (pH = 7.4): 1.4128491
• Log P: 1.5912819
• 摩尔折射率: 135.7058 cm^3
• 极化性: 51.070564 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5