3,3,3-trifluoro-2-hydroxy-2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 703228
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: C(C(F)(F)F)(C(=O)NCc1ccc(n2c(ncc2)C)cc1)(O)C
• Canonical SMILES: O=C(C(C(F)(F)F)(O)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C15H16F3N3O2/c1-10-19-7-8-21(10)12-5-3-11(4-6-12)9-20-13(22)14(2,23)15(16,17)18/h3-8,23H,9H2,1-2H3,(H,20,22)
• InChIKey: KYQKOBWFGRQRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}propanamide
• 别名: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.28779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63443124
• LogD (pH = 7.4): 1.4465466
• Log P: 1.5866604
• 摩尔折射率: 87.9752 cm^3
• 极化性: 29.51011 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: 3.52
• LOG S: -4.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4