1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 852558
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-9-7-20-13(11(3)15(9)23-4)8-21-10(2)5-12(6-14(21)22)16(17,18)19/h5-7H,8H2,1-4H3
• InChIKey: TYWJTZDCGUPISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(4-methoxy-3,5-dimethylpyridin-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): 1.5641384
• LogD (pH = 7.4): 2.4522805
• Log P: 2.507843
• 摩尔折射率: 82.4547 cm^3
• 极化性: 29.505545 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: 3.22
• LOG S: -4.33
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4