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

• ChemBase编号: 609620
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c12nc(c3c(c(c(cc3)OC)F)F)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc(c(c1F)F)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H17F2N3O2/c1-16(2)6-9-13(15(22)19-7-16)21-14(20-9)8-4-5-10(23-3)12(18)11(8)17/h4-5H,6-7H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: AGLMRVUYDNKZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-4-methoxyphenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2,3-difluoro-4-methoxyphenyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2,3-difluoro-4-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: 8.386313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4580483
• LogD (pH = 7.4): 2.4217675
• Log P: 2.4589698
• 摩尔折射率: 91.4253 cm^3
• 极化性: 30.670692 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: 3.05
• LOG S: -4.14
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2