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

• ChemBase编号: 349876
• 分子式: C13H11F2N3O
• 平均质量: 263.2427464
• 单一同位素质量: 263.08701843
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H11F2N3O/c14-8-4-7(5-9(15)6-8)12-17-10-2-1-3-16-13(19)11(10)18-12/h4-6H,1-3H2,(H,16,19)(H,17,18)
• InChIKey: GRCYELPALLYKJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.736214
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8726232
• LogD (pH = 7.4): 1.8565273
• Log P: 1.8736675
• 摩尔折射率: 76.0924 cm^3
• 极化性: 24.469374 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1