1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-[4-(5-trifluoromethyl-1H-imidazol-2-yl)-phenoxy]-propan-2-ol | 85613-49-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-[4-(5-trifluoromethyl-1H-imidazol-2-yl)-phenoxy]-propan-2-ol
• 英文别名: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
• CAS: 85613-49-6
• 化学式: C₂₃H₂₆F₃N₃O₄
• 分子量: 465.472
• InChiKey: BPDMHTWYCOENTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  33
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  88.6
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3,4-二甲氧基苯乙胺 、 2-[4-(2,3-epoxypropoxy)-phenyl]-4-(trifluoromethyl)-imidazole 以 乙醇 为溶剂， 反应 6.0h， 生成 1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-[4-(5-trifluoromethyl-1H-imidazol-2-yl)-phenoxy]-propan-2-ol
  参考文献：
  名称：

  .beta.1-Selective adrenoceptor antagonists: examples of the 2-[4-[3-(substituted-amino)-2-hydroxypropoxy]phenyl]imidazole class

  摘要：

  A series of 2-[4-[3-(substituted-amino)-2-hydroxypropoxy]phenyl]imidazoles is described. The compounds were investigated in vitro for beta-adrenoceptor antagonism, and several examples were found to be selective for the beta 1-adrenoceptor. The structure--activity relationship exhibited by this series of compounds is discussed. (S)-2-[p-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropoxy]phenyl]-4-(2 -thienyl)imidazole [(S)-13] was over 100 times more selective than atenolol for the beta 1-adrenergic receptor and has been selected for in-depth studies.

  DOI：

  10.1021/jm00361a004

文献信息

• BALDWIN, J. J.;DENNY, G. H.;HIRSCHMANN, R.;FREEDMAN, M. B.;PONTICELLO, G.+, J. MED. CHEM., 1983, 26, N 7, 950-957
  作者：BALDWIN, J. J.、DENNY, G. H.、HIRSCHMANN, R.、FREEDMAN, M. B.、PONTICELLO, G.+

  DOI：——

  日期：——