7-(4-chlorophenyl)-2-(pyridin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 829595
• 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)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cccnc1
• InChI: InChI=1S/C18H15ClN4O/c19-14-5-3-11(4-6-14)13-8-15-16(18(24)21-10-13)23-17(22-15)12-2-1-7-20-9-12/h1-7,9,13H,8,10H2,(H,21,24)(H,22,23)
• InChIKey: IKJWRLVBZXHVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-(pyridin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-(pyridin-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-pyridin-3-yl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.143433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4554658
• LogD (pH = 7.4): 2.4663758
• Log P: 2.4734125
• 摩尔折射率: 102.8741 cm^3
• 极化性: 35.529232 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: 2.78
• LOG S: -4.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2