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

• ChemBase编号: 830685
• 分子式: C23H24ClN5O5
• 平均质量: 485.92016
• 单一同位素质量: 485.14659657
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(Cl)cc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN5O5/c1-14-17(27-34-26-14)13-25-23(32)22-18-7-8-28(9-10-29(18)21(31)12-19(22)33-2)20(30)11-15-3-5-16(24)6-4-15/h3-6,12H,7-11,13H2,1-2H3,(H,25,32)
• InChIKey: IJLMRZNXDLHIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.206115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25007826
• LogD (pH = 7.4): -0.25007814
• Log P: -0.25007752
• 摩尔折射率: 127.14 cm^3
• 极化性: 46.967365 Å^3
• 极化表面积: 117.87 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: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.68
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5