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

• ChemBase编号: 829781
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N2CCCC2)cc1)OC)C(=O)NCc1nccs1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C26H31N5O3S/c1-34-22-16-24(32)31-14-13-29(18-19-4-6-20(7-5-19)30-10-2-3-11-30)12-8-21(31)25(22)26(33)28-17-23-27-9-15-35-23/h4-7,9,15-16H,2-3,8,10-14,17-18H2,1H3,(H,28,33)
• InChIKey: WNSGXJBBENIDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-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-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-3-[4-(1-pyrrolidinyl)benzyl]-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

• Acid pKa: 13.210594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8386299
• LogD (pH = 7.4): 0.8528794
• Log P: 1.25323
• 摩尔折射率: 140.0198 cm^3
• 极化性: 52.125347 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 2.42
• LOG S: -5.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6