7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide

• ChemBase编号: 749980
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)C(=O)N
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)C(=O)N
• InChI: InChI=1S/C15H16N4O3/c1-22-10-4-2-3-8(5-10)9-6-11-12(15(21)17-7-9)19-14(18-11)13(16)20/h2-5,9H,6-7H2,1H3,(H2,16,20)(H,17,21)(H,18,19)
• InChIKey: LSQBKXBKZZIKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide
• IUPAC传统名: 7-(3-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide
• 别名: 7-(3-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.779316
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.113319226
• LogD (pH = 7.4): -0.40170693
• Log P: 0.13278402
• 摩尔折射率: 80.1434 cm^3
• 极化性: 29.72274 Å^3
• 极化表面积: 110.1 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: 3
• Log P: 0.71
• LOG S: -2.0
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 3