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

• ChemBase编号: 694248
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: n1c(noc1c1ccc(SCCO)cc1)C1COCC1
• Canonical SMILES: OCCSc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O3S/c17-6-8-20-12-3-1-10(2-4-12)14-15-13(16-19-14)11-5-7-18-9-11/h1-4,11,17H,5-9H2
• InChIKey: JHOIMWUHKBYOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}sulfanyl)ethanol
• 别名: 2-({4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}thio)ethanol

理论计算性质

JChem

• Acid pKa: 15.482215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0919034
• LogD (pH = 7.4): 2.0919034
• Log P: 2.0919034
• 摩尔折射率: 89.6502 cm^3
• 极化性: 30.327822 Å^3
• 极化表面积: 68.38 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.85
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5