5-[2-(4-methylphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 720173
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(noc1CCc1ccc(cc1)C)C1COCC1
• Canonical SMILES: Cc1ccc(cc1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18N2O2/c1-11-2-4-12(5-3-11)6-7-14-16-15(17-19-14)13-8-9-18-10-13/h2-5,13H,6-10H2,1H3
• InChIKey: KSFPWMLLFNKWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methylphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(4-methylphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(4-methylphenyl)ethyl]-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): 3.2697554
• LogD (pH = 7.4): 3.2697556
• Log P: 3.2697556
• 摩尔折射率: 74.099 cm^3
• 极化性: 27.576538 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: 2.2
• LOG S: -2.96
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4