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

• ChemBase编号: 785876
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H19FN4O2/c1-9-4-5-11(10(18)6-9)21-16(24)14-20-12-7-17(2,3)8-19-15(23)13(12)22-14/h4-6H,7-8H2,1-3H3,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: IWCUWKODPIXMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-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-fluoro-4-methylphenyl)-7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepine-2-carboxamide
• 别名: N-(2-fluoro-4-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: 5.620659
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.225687
• LogD (pH = 7.4): 1.5683591
• Log P: 2.43202
• 摩尔折射率: 89.696 cm^3
• 极化性: 32.57861 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2