N-[3-[2-羟基-3-(丙-2-基氨基)丙氧基]苯基]氨基甲酸丁基酯 | 102417-13-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-[3-[2-羟基-3-(丙-2-基氨基)丙氧基]苯基]氨基甲酸丁基酯
• 中文别名: 丁基N-[3-[2-羟基-3-(丙烷-2-基氨基)丙氧基]苯基]氨基甲酸酯
• 英文名称: 3-<2-hydroxy-3-(isopropylamino)propoxyl>carbanylic acid butyl ester
• 英文别名: Butyl N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]carbamate
• CAS: 102417-13-0
• 化学式: C₁₇H₂₈N₂O₄
• 分子量: 324.42
• InChiKey: CWPHIFINLABJJM-UHFFFAOYSA-N

物化性质

• 沸点：
  445.5±40.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  79.8
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  氯甲酸丁酯 在 sodium hydroxide 作用下， 以 甲醇 、 乙醚 、 水 为溶剂， 反应 25.0h， 生成 N-[3-[2-羟基-3-(丙-2-基氨基)丙氧基]苯基]氨基甲酸丁基酯
  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.