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

• ChemBase编号: 408972
• 分子式: C24H24ClN3O4S
• 平均质量: 485.98306
• 单一同位素质量: 485.11760494
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(Cl)cc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O4S/c1-32-20-13-22(30)28-10-9-27(21(29)12-16-2-4-18(25)5-3-16)8-6-19(28)23(20)24(31)26-14-17-7-11-33-15-17/h2-5,7,11,13,15H,6,8-10,12,14H2,1H3,(H,26,31)
• InChIKey: PADMZNFQNHFRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)acetyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-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-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(4-chlorophenyl)acetyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.858928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7286763
• LogD (pH = 7.4): 1.728677
• Log P: 1.728677
• 摩尔折射率: 129.8059 cm^3
• 极化性: 48.65945 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.78
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5