1-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)-2-(quinolin-2-yloxy)ethanone | 1443679-81-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 1-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)-2-(quinolin-2-yloxy)ethanone
• 英文别名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-yloxyethanone
• CAS: 1443679-81-9
• 化学式: C₂₂H₂₂N₂O₄
• 分子量: 378.428
• InChiKey: NXJKXNYSWXPPHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)-2-(quinolin-2-yloxy)ethanone 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以37%的产率得到2-(2-(3,4-dihydro-6,7-dimethoxyisoquinolin-2-(1H)-yl)ethoxy)quinoline
  参考文献：
  名称：

  Activity–lipophilicity relationship studies on P-gp ligands designed as simplified tariquidar bulky fragments

  摘要：

  A series of alkyloxyquinoline derivatives has been developed to evaluate the relationship between P-gp potency and lipophilicity. The results show a satisfactory lipophilicity-activity correlation although a series of derivatives showing higher P-gp potency is needed in order to confirm this hypothesis. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.019
• 作为产物：
  描述：

  2-(quinolin-2-yloxy)acetic acid 以 四氢呋喃 为溶剂， 反应 30.0h， 生成 1-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)-2-(quinolin-2-yloxy)ethanone
  参考文献：
  名称：

  Activity–lipophilicity relationship studies on P-gp ligands designed as simplified tariquidar bulky fragments

  摘要：

  A series of alkyloxyquinoline derivatives has been developed to evaluate the relationship between P-gp potency and lipophilicity. The results show a satisfactory lipophilicity-activity correlation although a series of derivatives showing higher P-gp potency is needed in order to confirm this hypothesis. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.019

文献信息

• Activity–lipophilicity relationship studies on P-gp ligands designed as simplified tariquidar bulky fragments
  作者：Marialessandra Contino、Laura Zinzi、Mariangela Cantore、Maria Grazia Perrone、Marcello Leopoldo、Francesco Berardi、Roberto Perrone、Nicola Antonio Colabufo

  DOI：10.1016/j.bmcl.2013.05.019

  日期：2013.7

  A series of alkyloxyquinoline derivatives has been developed to evaluate the relationship between P-gp potency and lipophilicity. The results show a satisfactory lipophilicity-activity correlation although a series of derivatives showing higher P-gp potency is needed in order to confirm this hypothesis. (C) 2013 Elsevier Ltd. All rights reserved.