7,7-dimethyl-2-(3-methylphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 515659
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O/c1-10-5-4-6-11(7-10)14-18-12-8-16(2,3)9-17-15(20)13(12)19-14/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: FQCYUJHZILKTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(3-methylphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(3-methylphenyl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(3-methylphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.885021
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8434136
• LogD (pH = 7.4): 2.8323958
• Log P: 2.8446586
• 摩尔折射率: 89.5705 cm^3
• 极化性: 30.49287 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.07
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1