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

• ChemBase编号: 454069
• 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)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-16(2)8-11-13(15(20)17-9-16)19-14(18-11)10-6-4-5-7-12(10)21-3/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: QAIHIOGWEYZDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-methoxyphenyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-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: 8.544444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.172672
• LogD (pH = 7.4): 2.147283
• Log P: 2.1735659
• 摩尔折射率: 90.9925 cm^3
• 极化性: 31.246841 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: 2.36
• LOG S: -3.3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2