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

• ChemBase编号: 336631
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-10-5-6-13(25-4)11(7-10)21-17(24)15-20-12-8-18(2,3)9-19-16(23)14(12)22-15/h5-7H,8-9H2,1-4H3,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: IBUPAUYSBHOOQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.621317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9255415
• LogD (pH = 7.4): 1.2680544
• Log P: 2.1316469
• 摩尔折射率: 95.9428 cm^3
• 极化性: 35.397285 Å^3
• 极化表面积: 96.11 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: 2.56
• LOG S: -3.89
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 3