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

• ChemBase编号: 353170
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C)F
• InChI: InChI=1S/C16H17F2N3O2/c1-16(2)7-11-12(14(22)19-8-16)21-13(20-11)9-4-3-5-10(6-9)23-15(17)18/h3-6,15H,7-8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: JOIGEAYDOQLYID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0991843
• LogD (pH = 7.4): 3.0862339
• Log P: 3.1003242
• 摩尔折射率: 91.0014 cm^3
• 极化性: 30.731407 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: 3.37
• LOG S: -4.42
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2