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

• ChemBase编号: 860334
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: n1c(c2cocc2)onc1c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)c1cocc1
• InChI: InChI=1S/C14H12N2O3/c17-7-5-10-1-3-11(4-2-10)13-15-14(19-16-13)12-6-8-18-9-12/h1-4,6,8-9,17H,5,7H2
• InChIKey: WDUGKWZGSNDCDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.823111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8937552
• LogD (pH = 7.4): 2.8937554
• Log P: 2.8937554
• 摩尔折射率: 91.2711 cm^3
• 极化性: 27.094202 Å^3
• 极化表面积: 72.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.83
• 极化表面积: 72.29 Å^2
• 可自由旋转的化学键: 4