5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 826863
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(noc1CCc1nc(no1)c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3/c1-2-4-11(5-3-1)15-17-13(22-19-15)6-7-14-18-16(20-23-14)12-8-9-21-10-12/h1-5,12H,6-10H2
• InChIKey: GZIBDFBYIBMEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1,2,4-oxadiazole
• 别名: 3-phenyl-5-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8875983
• LogD (pH = 7.4): 2.8875985
• Log P: 2.8875985
• 摩尔折射率: 94.5104 cm^3
• 极化性: 31.242643 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.11
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5