3-(3-Cyano-phenyl)-5-trifluoromethyl-isoxazole-4-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide | 209731-69-1

• 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: 3-(3-Cyano-phenyl)-5-trifluoromethyl-isoxazole-4-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide
• 英文别名: N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
• CAS: 209731-69-1
• 化学式: C₂₈H₂₃F₃N₄O₄S
• 分子量: 568.576
• InChiKey: BBXWWJIRKVBUHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  134
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3-(3-Cyano-phenyl)-5-trifluoromethyl-isoxazole-4-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide 在 盐酸 、 碳酸氢铵 作用下， 生成 3-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
  参考文献：
  名称：

  Isoxazolines and isoxazoles as factor Xa inhibitors

  摘要：

  3,4,5-Trisubstituted isoxazolines (2) and isoxazoles (3) were prepared and evaluated for their in vitro and in vivo antithrombotic efficacy. They were compared to 3,5,5-trisubstituted isoxazolines (1) for Factor Xa selectivity and potency. They were also compared in an arterio-venous (A-V) shunt model of thrombosis. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00097-4
• 作为产物：
  描述：

  3-cyano-N-hydroxybenzenecarboximidoyl chloride 在 重氮甲烷 、 三甲基铝 作用下， 生成 3-(3-Cyano-phenyl)-5-trifluoromethyl-isoxazole-4-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide
  参考文献：
  名称：

  Isoxazolines and isoxazoles as factor Xa inhibitors

  摘要：

  3,4,5-Trisubstituted isoxazolines (2) and isoxazoles (3) were prepared and evaluated for their in vitro and in vivo antithrombotic efficacy. They were compared to 3,5,5-trisubstituted isoxazolines (1) for Factor Xa selectivity and potency. They were also compared in an arterio-venous (A-V) shunt model of thrombosis. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00097-4

文献信息

• Isoxazolines and isoxazoles as factor Xa inhibitors
  作者：James R Pruitt、Donald J Pinto、Melissa J Estrella、Lori L Bostrom、Robert M Knabb、Pancras C Wong、Matthew R Wright、Ruth R Wexler

  DOI：10.1016/s0960-894x(00)00097-4

  日期：2000.4

  3,4,5-Trisubstituted isoxazolines (2) and isoxazoles (3) were prepared and evaluated for their in vitro and in vivo antithrombotic efficacy. They were compared to 3,5,5-trisubstituted isoxazolines (1) for Factor Xa selectivity and potency. They were also compared in an arterio-venous (A-V) shunt model of thrombosis. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.