1-(Heptan-4-ylideneamino)oxy-3-(propan-2-ylamino)propan-2-ol | 93349-38-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-(Heptan-4-ylideneamino)oxy-3-(propan-2-ylamino)propan-2-ol
• CAS: 93349-38-3
• 化学式: C₁₃H₂₈N₂O₂
• 分子量: 244.378
• InChiKey: UWBOPSQOZJDCFK-UHFFFAOYSA-N

物化性质

• 沸点：
  355.8±52.0 °C(Predicted)
• 密度：
  0.97±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  53.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-庚烷-4-亚基羟胺 在 sodium methylate 作用下， 以 苯 为溶剂， 反应 14.0h， 生成 1-(Heptan-4-ylideneamino)oxy-3-(propan-2-ylamino)propan-2-ol
  参考文献：
  名称：

  An interdisciplinary approach to the design of new structures active at the .beta.-adrenergic receptor. Aliphatic oxime ether derivatives

  摘要：

  On the basis of results previously obtained from structural and theoretical studies on beta-adrenergic drugs, a series of aliphatic oxime ether derivatives (AOEDs) was synthesized. As expected, pharmacological in vitro tests showed that compounds examined exhibit a marked and competitive antagonism at beta-adrenoceptors; the beta 2/beta 1 selectivity ratio indicated that they are more active on the tracheal than on the cardiac beta-receptor. The chemical reactivity of the AOEDs was studied through the calculation of the electrostatic molecular potential (EMP) on a model compound in its preferred conformation. The results showed that the EMP trend agrees with that previously calculated for other beta-blocking drugs.

  DOI：

  10.1021/jm00380a001

文献信息

• An interdisciplinary approach to the design of new structures active at the .beta.-adrenergic receptor. Aliphatic oxime ether derivatives
  作者：B. Macchia、A. Balsamo、A. Lapucci、A. Martinelli、F. Macchia、M. C. Breschi、B. Fantoni、E. Martinotti

  DOI：10.1021/jm00380a001

  日期：1985.2

  On the basis of results previously obtained from structural and theoretical studies on beta-adrenergic drugs, a series of aliphatic oxime ether derivatives (AOEDs) was synthesized. As expected, pharmacological in vitro tests showed that compounds examined exhibit a marked and competitive antagonism at beta-adrenoceptors; the beta 2/beta 1 selectivity ratio indicated that they are more active on the tracheal than on the cardiac beta-receptor. The chemical reactivity of the AOEDs was studied through the calculation of the electrostatic molecular potential (EMP) on a model compound in its preferred conformation. The results showed that the EMP trend agrees with that previously calculated for other beta-blocking drugs.