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

• ChemBase编号: 780962
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1c(noc1c1ccc(cc1)CC(C)C)C1COCC1
• Canonical SMILES: CC(Cc1ccc(cc1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C16H20N2O2/c1-11(2)9-12-3-5-13(6-4-12)16-17-15(18-20-16)14-7-8-19-10-14/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: MHDSFGQWOATERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylpropyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(2-methylpropyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-isobutylphenyl)-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): 4.0351477
• LogD (pH = 7.4): 4.0351477
• Log P: 4.0351477
• 摩尔折射率: 89.1876 cm^3
• 极化性: 30.249645 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.26
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4