methyl 2-((2-methoxybenzyl)oxy)-5-((tetrahydro-2H-pyran-2-yl)oxy)benzoate | 945989-83-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 2-((2-methoxybenzyl)oxy)-5-((tetrahydro-2H-pyran-2-yl)oxy)benzoate
• CAS: 945989-83-3
• 化学式: C₂₁H₂₄O₆
• 分子量: 372.418
• InChiKey: UPQDPJFGNRTSJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.97
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  63.22
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 2-((2-methoxybenzyl)oxy)-5-((tetrahydro-2H-pyran-2-yl)oxy)benzoate 在 lithium hydroxide 、 potassium carbonate 、 对甲苯磺酸 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 2-(2-methoxybenzyloxy)-N,N-dimethyl-5-(3-morpholinopropoxy)benzamide
  参考文献：
  名称：

  A new class of histamine H3 receptor antagonists derived from ligand based design

  摘要：

  Design and synthesis of highly potent and selective non-imidazole inverse agonists for the histamine H-3 receptor is described. The study validates a new pharmacophore model based on the merging of two previously described models. It also demonstrates that the removal of the basic center potentially interacting with ASP3.32 and common to both models leads to loss of activity, whereas the replacement of the second basic center by an acceptor retains the potency. 14 (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.056
• 作为产物：
  描述：

  2,5-二羟基苯甲酸甲酯 在 4-甲基苯磺酸吡啶 、 caesium carbonate 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 16.0h， 生成 methyl 2-((2-methoxybenzyl)oxy)-5-((tetrahydro-2H-pyran-2-yl)oxy)benzoate
  参考文献：
  名称：

  A new class of histamine H3 receptor antagonists derived from ligand based design

  摘要：

  Design and synthesis of highly potent and selective non-imidazole inverse agonists for the histamine H-3 receptor is described. The study validates a new pharmacophore model based on the merging of two previously described models. It also demonstrates that the removal of the basic center potentially interacting with ASP3.32 and common to both models leads to loss of activity, whereas the replacement of the second basic center by an acceptor retains the potency. 14 (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.056