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

• ChemBase编号: 511514
• 分子式: C13H13F3N2O2
• 平均质量: 286.2497296
• 单一同位素质量: 286.09291233
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1Cn1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C13H13F3N2O2/c1-7-4-10(13(14,15)16)5-12(19)18(7)6-11-8(2)17-20-9(11)3/h4-5H,6H2,1-3H3
• InChIKey: DYIYHJJOJGADKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4703068
• LogD (pH = 7.4): 1.4703485
• Log P: 1.4703491
• 摩尔折射率: 69.7714 cm^3
• 极化性: 24.014673 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 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: -3.25
• 极化表面积: 48.03 Å^2
• 可自由旋转的化学键: 3