N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitro-5-phenoxybenzamide | 515879-03-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitro-5-phenoxybenzamide
• CAS: 515879-03-5
• 化学式: C₂₆H₂₇N₃O₆
• 分子量: 477.517
• InChiKey: ROYMWBUTKKFBDV-UHFFFAOYSA-N

物化性质

• 沸点：
  579.6±50.0 °C(Predicted)
• 密度：
  1.286±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitro-5-phenoxybenzamide 在 palladium on activated charcoal 亚硝酸丁酯 、 氢气 、 三氟乙酸 作用下， 以 乙醇 为溶剂， 生成 3-[3-Methoxy-4-(2-pyrrolidin-1-yl-ethoxy)phenyl]-6-phenoxy-3h-benzo[d][1,2,3]triazin-4-one
  参考文献：
  名称：

  Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849

  摘要：

  A strategy of systematically targeting more rigid analogues of the known MCH R1 receptor antagonist, SB-568849, serendipitously uncovered a binding mode accessible to N-aryl-phthalimide ligands. Optimisation to improve the stability of this compound class led to the discovery of novel N-aryl-quinazolinones, benzotriazinones and thienopyrimidinones as selective ligands with good,affinity for human melanin-concentrating hormone receptor 1. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.061
• 作为产物：
  描述：

  5-氯-2-硝基苯甲酸 在 草酰氯 、 DIEA resin 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitro-5-phenoxybenzamide
  参考文献：
  名称：

  Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849

  摘要：

  A strategy of systematically targeting more rigid analogues of the known MCH R1 receptor antagonist, SB-568849, serendipitously uncovered a binding mode accessible to N-aryl-phthalimide ligands. Optimisation to improve the stability of this compound class led to the discovery of novel N-aryl-quinazolinones, benzotriazinones and thienopyrimidinones as selective ligands with good,affinity for human melanin-concentrating hormone receptor 1. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.061

文献信息

• Lactam derivatives as antagonists for human 11cby receptors
  申请人：Armstrong Anne Sula

  公开号：US20050059651A1

  公开（公告）日：2005-03-17

  The invention provides compounds of formula (I) a salt, or solvate thereof.

  该发明提供了式(I)的化合物，其盐或溶剂。
• Novel Lactam Derivatives
  申请人：Armstrong Anne Sula

  公开号：US20060287321A1

  公开（公告）日：2006-12-21

  The invention thus provides compounds of formula (I) a salt, or solvate thereof.

  该发明因此提供了公式(I)的化合物，其盐或溶剂。
• LACTAM DERIVATIVES AS ANTAGONISTS FOR HUMAN 11CBY RECEPTORS
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1436267B1

  公开（公告）日：2006-12-27
• US7220777B2
  申请人：——

  公开号：US7220777B2

  公开（公告）日：2007-05-22
• Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849
  作者：David R. Witty、John Bateson、Guillaume J. Hervieu、Kamal Al-Barazanji、Phillip Jeffrey、Dieter Hamprecht、Andrea Haynes、Christopher N. Johnson、Alison I. Muir、Peter J. O’Hanlon、Geoffrey Stemp、Alex J. Stevens、Kevin Thewlis、Kim Y. Winborn

  DOI：10.1016/j.bmcl.2006.06.061

  日期：2006.9

  A strategy of systematically targeting more rigid analogues of the known MCH R1 receptor antagonist, SB-568849, serendipitously uncovered a binding mode accessible to N-aryl-phthalimide ligands. Optimisation to improve the stability of this compound class led to the discovery of novel N-aryl-quinazolinones, benzotriazinones and thienopyrimidinones as selective ligands with good,affinity for human melanin-concentrating hormone receptor 1. (c) 2006 Elsevier Ltd. All rights reserved.