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

• ChemBase编号: 657686
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c12c([nH]c(n1)CCc1ccc(F)cc1)CC(CNC2=O)(C)C
• Canonical SMILES: Fc1ccc(cc1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H20FN3O/c1-17(2)9-13-15(16(22)19-10-17)21-14(20-13)8-5-11-3-6-12(18)7-4-11/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UJRVLLHXHSAGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951853
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8388486
• LogD (pH = 7.4): 2.8499177
• Log P: 2.8511422
• 摩尔折射率: 83.4077 cm^3
• 极化性: 31.256615 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.1
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3