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

• ChemBase编号: 444388
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O2/c1-8(2)4-12-18-11(19-22-12)7-20-9(3)5-10(6-13(20)21)14(15,16)17/h5-6,8H,4,7H2,1-3H3
• InChIKey: XZVWPKCCROGNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(5-isobutyl-1,2,4-oxadiazol-3-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): 2.8133905
• LogD (pH = 7.4): 2.8133905
• Log P: 2.8133905
• 摩尔折射率: 76.9322 cm^3
• 极化性: 26.90952 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 5