2-{2-[methyl(phenyl)amino]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 405411
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)CCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H20N4O/c1-20(12-6-3-2-4-7-12)11-9-14-18-13-8-5-10-17-16(21)15(13)19-14/h2-4,6-7H,5,8-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: LAFKULXEONLVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[methyl(phenyl)amino]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{2-[methyl(phenyl)amino]ethyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[methyl(phenyl)amino]ethyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.829312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6308473
• LogD (pH = 7.4): 1.703746
• Log P: 1.7061895
• 摩尔折射率: 83.6256 cm^3
• 极化性: 30.959845 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4