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

• ChemBase编号: 494683
• 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)c1c(C)cccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccc1C)(C)C
• InChI: InChI=1S/C16H19N3O/c1-10-6-4-5-7-11(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: KTLVNLCJBGOTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8952875
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8433945
• LogD (pH = 7.4): 2.8326766
• Log P: 2.8446586
• 摩尔折射率: 89.5705 cm^3
• 极化性: 30.492846 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: 3.1
• LOG S: -4.6
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1