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

• ChemBase编号: 728937
• 分子式: C15H15F2N3O
• 平均质量: 291.2959064
• 单一同位素质量: 291.11831856
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H15F2N3O/c1-15(2)6-11-12(14(21)18-7-15)20-13(19-11)9-4-3-8(16)5-10(9)17/h3-5H,6-7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: NXZHRKVDNNUVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.428305
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6157339
• LogD (pH = 7.4): 2.5826988
• Log P: 2.616641
• 摩尔折射率: 84.9621 cm^3
• 极化性: 28.12008 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: 3.21
• LOG S: -4.63
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1