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

• ChemBase编号: 380745
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: n1c(noc1CSC)c1ccc(cc1)CCO
• Canonical SMILES: CSCc1onc(n1)c1ccc(cc1)CCO
• InChI: InChI=1S/C12H14N2O2S/c1-17-8-11-13-12(14-16-11)10-4-2-9(3-5-10)6-7-15/h2-5,15H,6-8H2,1H3
• InChIKey: DXIVEYGGOVUBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)ethanol
• 别名: 2-(4-{5-[(methylthio)methyl]-1,2,4-oxadiazol-3-yl}phenyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.823021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.422172
• LogD (pH = 7.4): 2.422172
• Log P: 2.422172
• 摩尔折射率: 80.577 cm^3
• 极化性: 26.68187 Å^3
• 极化表面积: 59.15 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: 1
• Log P: 1.49
• LOG S: -2.3
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 5