N-[2-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methylamino]benzimidazol-1-yl]-3-methoxy-1,2-oxazole-5-carboxamide | 1218792-23-4

• 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-[2-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methylamino]benzimidazol-1-yl]-3-methoxy-1,2-oxazole-5-carboxamide
• CAS: 1218792-23-4
• 化学式: C₂₈H₂₀ClF₂N₇O₄
• 分子量: 591.961
• InChiKey: XTKJELCTEADEMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-N-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]benzimidazole-1,2-diamine 、 3-甲氧基-1,2-恶唑-5-甲酰氯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 N-[2-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methylamino]benzimidazol-1-yl]-3-methoxy-1,2-oxazole-5-carboxamide
  参考文献：
  名称：

  Novel small molecule bradykinin B1 receptor antagonists. Part 2: 5-membered diaminoheterocycles

  摘要：

  Efforts to find new bradykinin B-1 receptor antagonists identified 2-aminobenzimidazole as a novel core. Subsequent transformation into five-membered diaminoheterocycle derivatives and their synthesis and SAR is described. This resulted in compounds with low nanomolar activity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.120

文献信息

• Novel small molecule bradykinin B1 receptor antagonists. Part 2: 5-membered diaminoheterocycles
  作者：Gunther Zischinsky、Roland Stragies、Marco Schaudt、Jochen R. Pfeifer、Christoph Gibson、Elsa Locardi、Dirk Scharn、Uwe Richter、Holger Kalkhof、Klaus Dinkel、Karsten Schnatbaum

  DOI：10.1016/j.bmcl.2009.11.120

  日期：2010.2

  Efforts to find new bradykinin B-1 receptor antagonists identified 2-aminobenzimidazole as a novel core. Subsequent transformation into five-membered diaminoheterocycle derivatives and their synthesis and SAR is described. This resulted in compounds with low nanomolar activity. (C) 2009 Elsevier Ltd. All rights reserved.