2-allyl-1-isopropoxy-4-methoxybenzene | 1291068-59-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-allyl-1-isopropoxy-4-methoxybenzene
• 英文别名: 2-Allyl-1-isopropoxy-4-methoxybenzene (4d)；4-methoxy-1-propan-2-yloxy-2-prop-2-enylbenzene
• CAS: 1291068-59-1
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: VQUVIYABECAVJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-甲氧基苯酚 在 sodium ethanolate 、 potassium carbonate 作用下， 以 乙醇 、 水 为溶剂， 反应 9.0h， 生成 2-allyl-1-isopropoxy-4-methoxybenzene
  参考文献：
  名称：

  Synthesis and SAR comparative studies of 2-allyl-4-methoxy-1-alkoxybenzenes as 15-lipoxygenase inhibitors

  摘要：

  A group of 2-alkoxy-5-methoxyallylbenzene were designed, synthesised and evaluated as potential inhibitors of the soybean 15-lipoxygenase (SLO) on the basis of the eugenol and esteragol structures. Compound 4d showed the best half maximal inhibitory concentration (IC50) for SLO inhibition (IC50 == 5.9 +/-+/- 0.6 mu A mu M). All the compounds were docked in the SLO active site retrieved from the Research Collaboratory for Structural Bioinformatics (RCSB) Protein Data Bank (PDB entry: 1IK3) and showed that the allyl group of the synthetic compounds similar to the linoleic acid double bond, were oriented toward the Fe

  DOI：

  10.3109/14756366.2010.495717

文献信息

• Synthesis and SAR comparative studies of 2-allyl-4-methoxy-1-alkoxybenzenes as 15-lipoxygenase inhibitors
  作者：Hamid Sadeghian、Seyed Mohammad Seyedi、Neda Attaran、Atena Jabbari、Zeinab Jafari

  DOI：10.3109/14756366.2010.495717

  日期：2011.4.1

  A group of 2-alkoxy-5-methoxyallylbenzene were designed, synthesised and evaluated as potential inhibitors of the soybean 15-lipoxygenase (SLO) on the basis of the eugenol and esteragol structures. Compound 4d showed the best half maximal inhibitory concentration (IC50) for SLO inhibition (IC50 == 5.9 +/-+/- 0.6 mu A mu M). All the compounds were docked in the SLO active site retrieved from the Research Collaboratory for Structural Bioinformatics (RCSB) Protein Data Bank (PDB entry: 1IK3) and showed that the allyl group of the synthetic compounds similar to the linoleic acid double bond, were oriented toward the Fe