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

• ChemBase编号: 772404
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c([nH]c(n1)CC(=O)Nc1c(cc(cc1)C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C(Cc1nc2c([nH]1)CC(CNC2=O)(C)C)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-11-5-6-13(12(2)7-11)22-16(24)8-15-21-14-9-19(3,4)10-20-18(25)17(14)23-15/h5-7H,8-10H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: VHLVAKMMNVSWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.929869
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7816281
• LogD (pH = 7.4): 2.771824
• Log P: 2.7829049
• 摩尔折射率: 98.5722 cm^3
• 极化性: 36.470425 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: 1.71
• LOG S: -3.15
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3