3-{2-hydroxy-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamido}-N-methylpropanamide

• ChemBase编号: 392859
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(=O)(C(c1ccc(C(F)(F)F)cc1)O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)C(c1ccc(cc1)C(F)(F)F)O)C
• InChI: InChI=1S/C14H17F3N2O3/c1-18-11(20)7-8-19(2)13(22)12(21)9-3-5-10(6-4-9)14(15,16)17/h3-6,12,21H,7-8H2,1-2H3,(H,18,20)
• InChIKey: WXMKHOOPDSVKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-hydroxy-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamido}-N-methylpropanamide
• IUPAC传统名: 3-{2-hydroxy-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamido}-N-methylpropanamide
• 别名: N~3~-{hydroxy[4-(trifluoromethyl)phenyl]acetyl}-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.418806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5458231
• LogD (pH = 7.4): 0.545819
• Log P: 0.54582316
• 摩尔折射率: 73.796 cm^3
• 极化性: 27.504265 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5