2-hydroxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 752314
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: C(=O)(N(Cc1ncccc1C)C)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C17H17F3N2O2/c1-11-4-3-9-21-14(11)10-22(2)16(24)15(23)12-5-7-13(8-6-12)17(18,19)20/h3-9,15,23H,10H2,1-2H3
• InChIKey: KWRZBDKZAGGBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: 2-hydroxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.417241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4587095
• LogD (pH = 7.4): 2.5150123
• Log P: 2.5157876
• 摩尔折射率: 83.2678 cm^3
• 极化性: 31.063179 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.83
• LOG S: -1.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4