propyl N-[5-acetyl-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]carbamate | 139930-44-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: propyl N-[5-acetyl-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]carbamate
• CAS: 139930-44-2
• 化学式: C₁₈H₂₈N₂O₅
• 分子量: 352.431
• InChiKey: IPNDOOOVRWENGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  25
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  96.9
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  propyl 2-hydroxycarbanilate 在 sodium hydroxide 、 三氯化铝 作用下， 以 甲醇 、 水 、 硝基苯 为溶剂， 反应 29.0h， 生成 propyl N-[5-acetyl-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]carbamate
  参考文献：
  名称：

  Synthesis and structure-activity relationships of new β-adrenoreceptor antagonists. Evidence for the electrostatic requirements for β-adrenoreceptor antagonists

  摘要：

  A series of mono- and disubstituted phenoxypropanolamines, structurally related to practolol and acebutolol, has been synthesized and tested for beta-adrenoreceptor blocking activity. Structure-activity relationships are discussed. The reasons for the lack of activity of compounds 3n and 4n have also been examined. The results suggest that the negative electrostatic potential above the phenyl ring of phenoxypropanolamines is essential for binding activity and point to the presence of an electropositive residue in the beta-adrenoreceptor binding site.

  DOI：

  10.1016/0223-5234(91)90127-9

文献信息

• Synthesis and structure-activity relationships of new β-adrenoreceptor antagonists. Evidence for the electrostatic requirements for β-adrenoreceptor antagonists
  作者：V Kettmann、J Csöllei、E Račanská、P Švec

  DOI：10.1016/0223-5234(91)90127-9

  日期：1991.12

  A series of mono- and disubstituted phenoxypropanolamines, structurally related to practolol and acebutolol, has been synthesized and tested for beta-adrenoreceptor blocking activity. Structure-activity relationships are discussed. The reasons for the lack of activity of compounds 3n and 4n have also been examined. The results suggest that the negative electrostatic potential above the phenyl ring of phenoxypropanolamines is essential for binding activity and point to the presence of an electropositive residue in the beta-adrenoreceptor binding site.