2-(4-fluorophenyl)-2-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase编号: 582955
• 分子式: C18H15F4N3O2
• 平均质量: 381.3242128
• 单一同位素质量: 381.11003962
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)C(c1ccc(cc1)F)O
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C18H15F4N3O2/c1-25-14-7-4-11(18(20,21)22)8-13(14)24-15(25)9-23-17(27)16(26)10-2-5-12(19)6-3-10/h2-8,16,26H,9H2,1H3,(H,23,27)
• InChIKey: UJNIPTPPVQISSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.592331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5800757
• LogD (pH = 7.4): 2.6396208
• Log P: 2.6406934
• 摩尔折射率: 89.3596 cm^3
• 极化性: 34.144768 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5