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

• ChemBase编号: 517243
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: n1c(onc1C1COCC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-2-6-13(7-3-1)15-8-4-5-9-16(15)18-19-17(20-22-18)14-10-11-21-12-14/h1-9,14H,10-12H2
• InChIKey: MRJQNPQJFOLXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2-phenylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2-phenylphenyl)-1,2,4-oxadiazole
• 别名: 5-biphenyl-2-yl-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): 4.0438857
• LogD (pH = 7.4): 4.043886
• Log P: 4.043886
• 摩尔折射率: 95.532 cm^3
• 极化性: 33.94494 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: 3.19
• LOG S: -4.06
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3