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

• ChemBase编号: 692528
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O2/c21-16-7-5-13(6-8-16)15-9-17-18(20(26)22-10-15)24-19(23-17)14-3-1-12(11-25)2-4-14/h1-8,15,25H,9-11H2,(H,22,26)(H,23,24)
• InChIKey: HYFHKOBFCINZTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.425731
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.457917
• LogD (pH = 7.4): 2.4587643
• Log P: 2.4623926
• 摩尔折射率: 107.2585 cm^3
• 极化性: 36.673157 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.53
• LOG S: -4.77
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3