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

• ChemBase编号: 819498
• 分子式: C13H12F3N3O3
• 平均质量: 315.2478896
• 单一同位素质量: 315.08307592
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)Cc1nc(no1)C1COCC1
• Canonical SMILES: O=c1ccc(cn1Cc1onc(n1)C1COCC1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O3/c14-13(15,16)9-1-2-11(20)19(5-9)6-10-17-12(18-22-10)8-3-4-21-7-8/h1-2,5,8H,3-4,6-7H2
• InChIKey: KEVYCSHZBRJOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(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): 1.3242784
• LogD (pH = 7.4): 1.3242784
• Log P: 1.3242784
• 摩尔折射率: 71.3323 cm^3
• 极化性: 25.213333 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: 0.67
• LOG S: -2.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4