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

• ChemBase编号: 602655
• 分子式: C13H12F3N3O3
• 平均质量: 315.2478896
• 单一同位素质量: 315.08307592
• SMILES: c1(c(=O)n(Cc2nc(on2)C2OCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H12F3N3O3/c14-13(15,16)8-3-1-5-19(12(8)20)7-10-17-11(22-18-10)9-4-2-6-21-9/h1,3,5,9H,2,4,6-7H2
• InChIKey: HYBVFHVADQWBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(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): 1.7285427
• LogD (pH = 7.4): 1.7285427
• Log P: 1.7285427
• 摩尔折射率: 71.1514 cm^3
• 极化性: 25.28026 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: 0.45
• LOG S: -1.88
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4