4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]phenol

• ChemBase编号: 495531
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: n1c(noc1CCc1ccc(cc1)O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)CCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)13-15-12(18-16-13)9-6-10-4-7-11(17)8-5-10/h4-5,7-8,17H,6,9H2,1-3H3
• InChIKey: ZELZNSBAEUQHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]phenol
• 别名: 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.220335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.236083
• LogD (pH = 7.4): 4.2354374
• Log P: 4.236091
• 摩尔折射率: 70.7454 cm^3
• 极化性: 26.45055 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: 2.64
• LOG S: -2.67
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 4