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

• ChemBase编号: 323512
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1c(noc1CCc1nc(no1)CSC)c1ccccc1
• Canonical SMILES: CSCc1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N4O2S/c1-21-9-11-15-12(19-17-11)7-8-13-16-14(18-20-13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
• InChIKey: MAUOEPCLZXKUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-3-phenyl-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-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): 3.409371
• LogD (pH = 7.4): 3.409371
• Log P: 3.409371
• 摩尔折射率: 92.9949 cm^3
• 极化性: 30.712849 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.79
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6