1-[(4-methoxypyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 500934
• 分子式: C14H13F3N2O2
• 平均质量: 298.2604296
• 单一同位素质量: 298.09291233
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2/c1-9-5-10(14(15,16)17)6-13(20)19(9)8-11-7-12(21-2)3-4-18-11/h3-7H,8H2,1-2H3
• InChIKey: DSYKXSIAZXRNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxypyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(4-methoxypyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(4-methoxypyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1783162
• LogD (pH = 7.4): 1.4753197
• Log P: 1.4810003
• 摩尔折射率: 72.3723 cm^3
• 极化性: 26.020088 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.3
• LOG S: -3.34
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4