7-(4-chlorophenyl)-2-(pyridin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 409181
• 分子式: C18H15ClN4O
• 平均质量: 338.7909
• 单一同位素质量: 338.0934388
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccccn1
• InChI: InChI=1S/C18H15ClN4O/c19-13-6-4-11(5-7-13)12-9-15-16(18(24)21-10-12)23-17(22-15)14-3-1-2-8-20-14/h1-8,12H,9-10H2,(H,21,24)(H,22,23)
• InChIKey: QWWNPRCHSDZXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-(pyridin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-(pyridin-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.39411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8587506
• LogD (pH = 7.4): 2.8226922
• Log P: 2.859263
• 摩尔折射率: 102.5021 cm^3
• 极化性: 35.53471 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2