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

• ChemBase编号: 851769
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1nc(ccc1)C
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cccc(n1)C
• InChI: InChI=1S/C20H20N4O2/c1-12-6-5-8-15(22-12)19-23-16-10-13(11-21-20(25)18(16)24-19)14-7-3-4-9-17(14)26-2/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: WSVISKYCAIFRAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.396332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2283134
• LogD (pH = 7.4): 2.192522
• Log P: 2.2289171
• 摩尔折射率: 108.752 cm^3
• 极化性: 37.951385 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3