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

• ChemBase编号: 758076
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: n1c(noc1c1cc(c2ccccc2)ccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-2-5-13(6-3-1)14-7-4-8-15(11-14)18-19-17(20-22-18)16-9-10-21-12-16/h1-8,11,16H,9-10,12H2
• InChIKey: DLPKGUIJPGRVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(3-phenylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(3-phenylphenyl)-1,2,4-oxadiazole
• 别名: 5-biphenyl-3-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: 33.939316 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: 3.49
• LOG S: -4.31
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3