3-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}phenol

• ChemBase编号: 485908
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(noc1CCc1cc(O)ccc1)C1COCC1
• Canonical SMILES: Oc1cccc(c1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O3/c17-12-3-1-2-10(8-12)4-5-13-15-14(16-19-13)11-6-7-18-9-11/h1-3,8,11,17H,4-7,9H2
• InChIKey: ZQEWDSJZQQLAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}phenol
• IUPAC传统名: 3-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}phenol
• 别名: 3-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.082625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4904866
• LogD (pH = 7.4): 2.4896007
• Log P: 2.490498
• 摩尔折射率: 71.0387 cm^3
• 极化性: 26.447515 Å^3
• 极化表面积: 68.38 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: 1.0
• LOG S: -1.37
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 4