2,6-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase编号: 444145
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(noc1c1cc(c(c(c1)C)O)C)C1COCC1
• Canonical SMILES: Oc1c(C)cc(cc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O3/c1-8-5-11(6-9(2)12(8)17)14-15-13(16-19-14)10-3-4-18-7-10/h5-6,10,17H,3-4,7H2,1-2H3
• InChIKey: SBVCINPHJGFBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC传统名: 2,6-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• 别名: 2,6-dimethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.585507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1070592
• LogD (pH = 7.4): 3.1042826
• Log P: 3.107095
• 摩尔折射率: 82.4591 cm^3
• 极化性: 27.112299 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: 2.29
• LOG S: -2.48
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 2