5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 753709
• 分子式: C14H13F3N2O2
• 平均质量: 298.2604296
• 单一同位素质量: 298.09291233
• SMILES: n1c(onc1C1COCC1)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1onc(n1)C1COCC1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2/c1-8-2-3-10(14(15,16)17)6-11(8)13-18-12(19-21-13)9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: SYNSLETYNHDBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7650623
• LogD (pH = 7.4): 3.7650623
• Log P: 3.7650623
• 摩尔折射率: 81.4107 cm^3
• 极化性: 25.913378 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.15
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3