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

• ChemBase编号: 754765
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(noc1CCc1nc(no1)CCOC)c1ccccc1
• Canonical SMILES: COCCc1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N4O3/c1-20-10-9-12-16-13(21-18-12)7-8-14-17-15(19-22-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: YENIOSBZZIIKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[2-(3-phenyl-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): 2.8188562
• LogD (pH = 7.4): 2.8188565
• Log P: 2.8188565
• 摩尔折射率: 91.6675 cm^3
• 极化性: 30.126804 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.23
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7