3-(oxolan-3-yl)-5-(2-phenylethyl)-1,2,4-oxadiazole

• ChemBase编号: 485736
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: n1c(noc1CCc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-2-4-11(5-3-1)6-7-13-15-14(16-18-13)12-8-9-17-10-12/h1-5,12H,6-10H2
• InChIKey: QATNMYJEZHDOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2-phenylethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2-phenylethyl)-1,2,4-oxadiazole
• 别名: 5-(2-phenylethyl)-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): 2.7699485
• LogD (pH = 7.4): 2.7699487
• Log P: 2.7699487
• 摩尔折射率: 69.0578 cm^3
• 极化性: 25.815155 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: 1.74
• LOG S: -2.47
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4