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

• ChemBase编号: 519264
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(noc1CCc1nc(no1)CC)c1ccccc1
• Canonical SMILES: CCc1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N4O2/c1-2-11-15-12(19-17-11)8-9-13-16-14(18-20-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: AHEMAJJWMQMBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
• 别名: 3-ethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5066156
• LogD (pH = 7.4): 3.5066159
• Log P: 3.5066159
• 摩尔折射率: 85.1416 cm^3
• 极化性: 27.569912 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.45
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5