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

• ChemBase编号: 33533
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: n1c(noc1CCc1nc(no1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H14N4O2/c1-3-7-13(8-4-1)17-19-15(23-21-17)11-12-16-20-18(22-24-16)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: KECUONFFPPDLHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026853
• PubChem SID: 160996840
• PubChem CID: 629133

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7009854
• LogD (pH = 7.4): 4.7009854
• Log P: 4.7009854
• 摩尔折射率: 111.3014 cm^3
• 极化性: 34.216606 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false