N-(oxiran-2-ylmethoxy)heptan-4-imine | 59021-92-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(oxiran-2-ylmethoxy)heptan-4-imine
• CAS: 59021-92-0
• 化学式: C₁₀H₁₉NO₂
• 分子量: 185.266
• InChiKey: KTNSKLWSGCMARO-UHFFFAOYSA-N

物化性质

• 沸点：
  253.0±32.0 °C(Predicted)
• 密度：
  1.02±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.36
• 重原子数：
  13.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  34.12
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  叔丁胺 、 N-(oxiran-2-ylmethoxy)heptan-4-imine 以 苯 为溶剂， 反应 12.0h， 生成 1-(Tert-butylamino)-3-(heptan-4-ylideneamino)oxypropan-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
• 作为产物：
  描述：

  N-庚烷-4-亚基羟胺 、 环氧氯丙烷 在 sodium methylate 作用下， 生成 N-(oxiran-2-ylmethoxy)heptan-4-imine
  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