7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide

• ChemBase编号: 383195
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H22N4O3/c1-13-7-3-5-9-16(13)25-22(28)20-24-17-11-14(12-23-21(27)19(17)26-20)15-8-4-6-10-18(15)29-2/h3-10,14H,11-12H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: PGZLPDXIQKQBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide
• IUPAC传统名: 7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide
• 别名: 7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.244296
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.824984
• LogD (pH = 7.4): 2.1423345
• Log P: 2.88745
• 摩尔折射率: 111.6397 cm^3
• 极化性: 41.208397 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.98
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4