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

• ChemBase编号: 502226
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1c(c(F)ccc1)F
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cccc(c1F)F
• InChI: InChI=1S/C20H17F2N3O2/c1-27-16-8-3-2-5-12(16)11-9-15-18(20(26)23-10-11)25-19(24-15)13-6-4-7-14(21)17(13)22/h2-8,11H,9-10H2,1H3,(H,23,26)(H,24,25)
• InChIKey: NPWJKLVYTYINBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.848803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2129314
• LogD (pH = 7.4): 3.2014585
• Log P: 3.214773
• 摩尔折射率: 107.1222 cm^3
• 极化性: 36.448116 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3