| 89638-95-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• CAS: 89638-95-9；89639-28-1
• 化学式: C₁₅H₁₈O₂
• 分子量: 230.307
• InChiKey: KQQGTIYQQVUNEX-GLXQMMQGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.22
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  21.76
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  、 异丙胺 以 乙醇 为溶剂， 反应 3.5h， 生成 1-[[(4bS,8aR)-4b,5,6,7,8,8a-hexahydrobiphenylen-1-yl]oxy]-3-(propan-2-ylamino)propan-2-ol
  参考文献：
  名称：

  Synthesis of a novel series of (aryloxy)propanolamines: new selective .beta.2-blocking agents

  摘要：

  A new family of beta-blocking drugs is described. The originality of the new molecules lies in their functionalized hydrophobic folded structure, the basic part of which contains a benzocyclobutene ring. Excellent beta 2-blocker selectivity has been obtained with some of these compounds. Interestingly, this selectivity was not modified toward beta 1-blocker activity by introduction of the usual beta 1 inducer groups.

  DOI：

  10.1021/jm00372a016
• 作为产物：
  描述：

  3-氯苯酚 在 palladium on activated charcoal 吡啶 、 sodium hydroxide 、 lithium aluminium tetrahydride 、 氢气 、 sodium amide 、 sodium t-butanolate 、 三氯氧磷 作用下， 以 乙醚 、 乙酸乙酯 、 丙酮 为溶剂， 35.0 ℃ 、101.33 kPa 条件下， 反应 54.75h， 生成
  参考文献：
  名称：

  Synthesis of a novel series of (aryloxy)propanolamines: new selective .beta.2-blocking agents

  摘要：

  A new family of beta-blocking drugs is described. The originality of the new molecules lies in their functionalized hydrophobic folded structure, the basic part of which contains a benzocyclobutene ring. Excellent beta 2-blocker selectivity has been obtained with some of these compounds. Interestingly, this selectivity was not modified toward beta 1-blocker activity by introduction of the usual beta 1 inducer groups.

  DOI：

  10.1021/jm00372a016