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

• ChemBase编号: 739587
• 分子式: C13H12FN3O
• 平均质量: 245.2522832
• 单一同位素质量: 245.09644024
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H12FN3O/c14-9-5-3-8(4-6-9)12-16-10-2-1-7-15-13(18)11(10)17-12/h3-6H,1-2,7H2,(H,15,18)(H,16,17)
• InChIKey: VJQTUPADDQUWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.929303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7296412
• LogD (pH = 7.4): 1.7198697
• Log P: 1.7309655
• 摩尔折射率: 75.876 cm^3
• 极化性: 24.718834 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: 2.02
• LOG S: -2.72
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1