N-cyclohexyl-2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}acetamide

• ChemBase编号: 539884
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c([nH]c(n1)CC(=O)NC1CCCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C(Cc1nc2c([nH]1)CC(CNC2=O)(C)C)NC1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-17(2)9-12-15(16(23)18-10-17)21-13(20-12)8-14(22)19-11-6-4-3-5-7-11/h11H,3-10H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: AFIJGFQYXZUHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}acetamide
• IUPAC传统名: N-cyclohexyl-2-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}acetamide
• 别名: N-cyclohexyl-2-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.930159
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5352199
• LogD (pH = 7.4): 1.4409013
• Log P: 1.5377642
• 摩尔折射率: 87.9456 cm^3
• 极化性: 33.69513 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3