6-methyl-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 753367
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)Cn1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C13H14F3N3O2/c1-7(2)12-17-10(21-18-12)6-19-8(3)4-9(5-11(19)20)13(14,15)16/h4-5,7H,6H2,1-3H3
• InChIKey: SUSULDZADBSXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-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): 2.621882
• LogD (pH = 7.4): 2.621882
• Log P: 2.621882
• 摩尔折射率: 72.3571 cm^3
• 极化性: 25.109842 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.4
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 4