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

• ChemBase编号: 492476
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1cc(cc(=O)n1Cc1noc(n1)C1CCCO1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c1-8-5-9(14(15,16)17)6-12(21)20(8)7-11-18-13(23-19-11)10-3-2-4-22-10/h5-6,10H,2-4,7H2,1H3
• InChIKey: CEVHBADHADDUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.756466
• LogD (pH = 7.4): 1.756466
• Log P: 1.756466
• 摩尔折射率: 76.8954 cm^3
• 极化性: 27.071562 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.58
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4