5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 257128
• 分子式: C9H9F3N2O3
• 平均质量: 250.1745696
• 单一同位素质量: 250.05652682
• SMILES: c1(c(=O)[nH]c(c(c1)CCO)C(F)(F)F)C(=O)N
• Canonical SMILES: OCCc1cc(C(=O)N)c(=O)[nH]c1C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c10-9(11,12)6-4(1-2-15)3-5(7(13)16)8(17)14-6/h3,15H,1-2H2,(H2,13,16)(H,14,17)
• InChIKey: XYBWJTDIJLKHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• 别名: 5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

登记号

• MDL号: MFCD09731037
• PubChem SID: 164313038
• PubChem CID: 16784305

理论计算性质

• Acid pKa: 7.197837
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1588573
• LogD (pH = 7.4): -1.4925095
• Log P: -1.1512253
• 摩尔折射率: 53.2741 cm^3
• 极化性: 18.834497 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 230 - 232°C
• 疏水性(logP): -1.233

产品相关信息

• 纯度: 95%