4-(2-{2-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenoxy]-ethoxy}-ethyl)-benzonitrile | 86902-01-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-(2-{2-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenoxy]-ethoxy}-ethyl)-benzonitrile
• 英文别名: 4-[2-[2-[4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethyl]benzonitrile
• CAS: 86902-01-4
• 化学式: C₂₃H₃₀N₂O₄
• 分子量: 398.502
• InChiKey: OWMKNVDHXFOXEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  29
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  83.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-(2-苯基乙氧基)乙醇 在 palladium on activated charcoal 吡啶 、 盐酸 、 氢气 、 硝酸 、 sodium hydride 、 sodium carbonate 、 sodium nitrite 作用下， 以 乙醇 为溶剂， 反应 4.42h， 生成 4-(2-{2-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenoxy]-ethoxy}-ethyl)-benzonitrile
  参考文献：
  名称：

  .beta.1-Selective adrenoceptor antagonists. 2. 4-Ether-linked phenoxypropanolamines

  摘要：

  A series of 4-substituted phenoxypropanolamines was prepared and examined for beta-adrenoceptor activity. Some of the compounds, especially the [4-[2-[[2-(4-fluorophenyl)ethyl] oxy]ethoxy]phenoxy]propanolamines (14, 15, and 24), showed potent beta 1-blockade with virtually no beta 2-blockade at doses over a 1000 times greater. The compounds also possessed partial agonist activity. Structure-activity relationships are discussed, and conclusions are drawn about the binding sites on beta-adrenoceptors.

  DOI：

  10.1021/jm00365a005

文献信息

• .beta.1-Selective adrenoceptor antagonists. 2. 4-Ether-linked phenoxypropanolamines
  作者：Peter J. Machin、David N. Hurst、Rachel M. Bradshaw、Leslie C. Blaber、David T. Burden、Allison D. Fryer、Rosemary A. Melarange、Celia Shivdasani

  DOI：10.1021/jm00365a005

  日期：1983.11

  A series of 4-substituted phenoxypropanolamines was prepared and examined for beta-adrenoceptor activity. Some of the compounds, especially the [4-[2-[[2-(4-fluorophenyl)ethyl] oxy]ethoxy]phenoxy]propanolamines (14, 15, and 24), showed potent beta 1-blockade with virtually no beta 2-blockade at doses over a 1000 times greater. The compounds also possessed partial agonist activity. Structure-activity relationships are discussed, and conclusions are drawn about the binding sites on beta-adrenoceptors.