1-(2,3-dihydroxypropyl)-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 602723
• 分子式: C10H12F3NO3
• 平均质量: 251.2023896
• 单一同位素质量: 251.07692791
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(O)CO
• Canonical SMILES: OCC(Cn1c(C)cc(cc1=O)C(F)(F)F)O
• InChI: InChI=1S/C10H12F3NO3/c1-6-2-7(10(11,12)13)3-9(17)14(6)4-8(16)5-15/h2-3,8,15-16H,4-5H2,1H3
• InChIKey: SLLULOAZALIRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydroxypropyl)-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2,3-dihydroxypropyl)-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-(2,3-dihydroxypropyl)-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.971115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27003792
• LogD (pH = 7.4): -0.27003804
• Log P: -0.27003792
• 摩尔折射率: 56.2304 cm^3
• 极化性: 19.954168 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.44
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4