2-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase编号: 452139
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1c(noc1c1cc(c(cc1)O)C)C1COCC1
• Canonical SMILES: Oc1ccc(cc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H14N2O3/c1-8-6-9(2-3-11(8)16)13-14-12(15-18-13)10-4-5-17-7-10/h2-3,6,10,16H,4-5,7H2,1H3
• InChIKey: VKZHTWHLLKBDED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.219732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6072054
• LogD (pH = 7.4): 2.600788
• Log P: 2.6072881
• 摩尔折射率: 77.4179 cm^3
• 极化性: 25.351324 Å^3
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.98
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 2