1-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-2-ol

• ChemBase编号: 679037
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: n1c(onc1CC(O)(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)CC(O)(C)C)C
• InChI: InChI=1S/C14H18N2O2/c1-9-5-6-10(2)11(7-9)13-15-12(16-18-13)8-14(3,4)17/h5-7,17H,8H2,1-4H3
• InChIKey: FHNONXANPIURRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-2-ol
• IUPAC传统名: 1-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-2-ol
• 别名: 1-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-2-propanol

理论计算性质

JChem

• Acid pKa: 14.867197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3103595
• LogD (pH = 7.4): 3.3103595
• Log P: 3.3103595
• 摩尔折射率: 81.9411 cm^3
• 极化性: 27.146765 Å^3
• 极化表面积: 59.15 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.67
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 3