{3-[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase编号: 486130
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1c(noc1C1CC(OCC1)(C)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H20N2O3/c1-16(2)9-13(6-7-20-16)15-17-14(18-21-15)12-5-3-4-11(8-12)10-19/h3-5,8,13,19H,6-7,9-10H2,1-2H3
• InChIKey: YHVLMORKYRXIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {3-[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {3-[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.815196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4658346
• LogD (pH = 7.4): 2.4658349
• Log P: 2.4658349
• 摩尔折射率: 91.1495 cm^3
• 极化性: 30.947676 Å^3
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.65
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 3