2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 507593
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C(c2ccc(cc2)F)O)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCc1ccccc1n1ccnc1C)O
• InChI: InChI=1S/C19H18FN3O2/c1-13-21-10-11-23(13)17-5-3-2-4-15(17)12-22-19(25)18(24)14-6-8-16(20)9-7-14/h2-11,18,24H,12H2,1H3,(H,22,25)
• InChIKey: ZIRVXDDRVHRMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.354339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1143622
• LogD (pH = 7.4): 1.9323717
• Log P: 2.0659733
• 摩尔折射率: 102.6408 cm^3
• 极化性: 35.77009 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5