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

• ChemBase编号: 417162
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: n1c(noc1C1CCC1)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)C1CCC1
• InChI: InChI=1S/C14H16N2O2/c17-9-8-10-4-6-11(7-5-10)13-15-14(18-16-13)12-2-1-3-12/h4-7,12,17H,1-3,8-9H2
• InChIKey: RSGSVVPPMHUKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8235655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0058835
• LogD (pH = 7.4): 3.0058835
• Log P: 3.0058835
• 摩尔折射率: 80.097 cm^3
• 极化性: 26.492624 Å^3
• 极化表面积: 59.15 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.74
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 4