7-(4-fluorophenyl)-2-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 455113
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c12nc(c3c(c(ncc3CO)C)O)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: OCc1cnc(c(c1c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F)O)C
• InChI: InChI=1S/C20H19FN4O3/c1-10-18(27)16(13(9-26)8-22-10)19-24-15-6-12(7-23-20(28)17(15)25-19)11-2-4-14(21)5-3-11/h2-5,8,12,26-27H,6-7,9H2,1H3,(H,23,28)(H,24,25)
• InChIKey: MQOZJXXGZHRLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-2-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-fluorophenyl)-2-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-fluorophenyl)-2-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.194754
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8427684
• LogD (pH = 7.4): 1.0055209
• Log P: 1.0725249
• 摩尔折射率: 111.674 cm^3
• 极化性: 38.20422 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: 1.17
• LOG S: -2.99
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 3