3-(3-chlorobenzoyl)-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: 468107
• 分子式: C22H22ClN5O5
• 平均质量: 471.89358
• 单一同位素质量: 471.13094651
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(Cl)ccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN5O5/c1-13-16(26-33-25-13)12-24-21(30)20-17-6-7-27(22(31)14-4-3-5-15(23)10-14)8-9-28(17)19(29)11-18(20)32-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,30)
• InChIKey: XVZQMYNDBGHRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-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-(3-chlorobenzoyl)-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-(3-chlorobenzoyl)-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

• Log P: -0.23024291
• 摩尔折射率: 123.0886 cm^3
• 极化性: 44.940483 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.824473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23024374
• LogD (pH = 7.4): -0.23024437

Provided by Chembridge

• Log P: 1.07
• LOG S: -4.77
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1