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

• ChemBase编号: 368132
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c([nH]c(n1)COc1ccc(F)cc1)CC(CNC2=O)(C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H18FN3O2/c1-16(2)7-12-14(15(21)18-9-16)20-13(19-12)8-22-11-5-3-10(17)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: VACIDTOEAAJHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.480306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0883257
• LogD (pH = 7.4): 2.0588574
• Log P: 2.0891373
• 摩尔折射率: 80.0469 cm^3
• 极化性: 30.279465 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: 2.78
• LOG S: -3.79
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3