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

• ChemBase编号: 411276
• 分子式: C23H25N5O5S
• 平均质量: 483.5401
• 单一同位素质量: 483.15763993
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSc1ccccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H25N5O5S/c1-15-17(26-33-25-15)13-24-23(31)22-18-8-9-27(10-11-28(18)20(29)12-19(22)32-2)21(30)14-34-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,31)
• InChIKey: CEBYZLLENZANEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[2-(phenylsulfanyl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[2-(phenylsulfanyl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(phenylthio)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6970046
• LogD (pH = 7.4): -0.69700456
• Log P: -0.69700396
• 摩尔折射率: 130.0187 cm^3
• 极化性: 48.09679 Å^3
• 极化表面积: 117.87 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.0
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 6