3-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 787244
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: c1(nc(on1)CCSC)c1c(OC)cccc1
• Canonical SMILES: CSCCc1onc(n1)c1ccccc1OC
• InChI: InChI=1S/C12H14N2O2S/c1-15-10-6-4-3-5-9(10)12-13-11(16-14-12)7-8-17-2/h3-6H,7-8H2,1-2H3
• InChIKey: HHCLYXZMECENKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyphenyl)-5-[2-(methylthio)ethyl]-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): 3.1328592
• LogD (pH = 7.4): 3.1328592
• Log P: 3.1328592
• 摩尔折射率: 80.0703 cm^3
• 极化性: 26.74241 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.43
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5