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

• ChemBase编号: 610211
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1nccc(c1)C
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nccc(c1)C
• InChI: InChI=1S/C19H17ClN4O/c1-11-6-7-21-16(8-11)18-23-15-9-13(10-22-19(25)17(15)24-18)12-2-4-14(20)5-3-12/h2-8,13H,9-10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OBSGDHXWDIMEGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.393393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.372065
• LogD (pH = 7.4): 3.336055
• Log P: 3.3726842
• 摩尔折射率: 107.5433 cm^3
• 极化性: 37.296494 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: 3.49
• LOG S: -5.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2