N-[3-(3-hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 65633
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: c1(cnc(c(c1)C#CCO)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: OCC#Cc1cc(cnc1NC(=O)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2/c1-13(2,3)12(21)19-11-9(5-4-6-20)7-10(8-18-11)14(15,16)17/h7-8,20H,6H2,1-3H3,(H,18,19,21)
• InChIKey: YFIWOTOHYQKRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-(3-hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(3-(3-Hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)-pyridin-2-yl)pivalamide; N-(3-(3-Hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide

登记号

• MDL号: MFCD20487129
• PubChem SID: 162031372
• PubChem CID: 71299125

理论计算性质

• Acid pKa: 11.637584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9714298
• LogD (pH = 7.4): 2.971594
• Log P: 2.9716203
• 摩尔折射率: 71.2015 cm^3
• 极化性: 26.08264 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false