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

• ChemBase编号: 397966
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-16(2)8-12-13(15(20)17-9-16)19-14(18-12)10-5-4-6-11(7-10)21-3/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: PIYWWXFPOQWRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.827783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1724222
• LogD (pH = 7.4): 2.1596143
• Log P: 2.1735659
• 摩尔折射率: 90.9925 cm^3
• 极化性: 31.243177 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2