ethyl 2-(4-(2-(1H-benzo[d]imidazol-2-yl)-2-(N-(4-fluorophenyl)sulfamoyl)ethyl)-2-methoxyphenoxy)acetate | 1430475-86-7

• 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: ethyl 2-(4-(2-(1H-benzo[d]imidazol-2-yl)-2-(N-(4-fluorophenyl)sulfamoyl)ethyl)-2-methoxyphenoxy)acetate
• CAS: 1430475-86-7
• 化学式: C₂₆H₂₆FN₃O₆S
• 分子量: 527.573
• InChiKey: RDPQWQDKMNVJTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.38
• 重原子数：
  37.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  119.61
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-(4-(2-(1H-benzo[d]imidazol-2-yl)-2-(N-(4-fluorophenyl)sulfamoyl)ethyl)-2-methoxyphenoxy)acetate 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Design and synthesis of 2-substituted benzoxazoles as novel PTP1B inhibitors

  摘要：

  A series of benzoxazole compounds containing oxamic acid were synthesized and screened for the PTP1B inhibition. Compound 31d showed best biochemical potency (K-i) of 6.7 mu M. Structure-activity relationship were explained with the help of molecular modeling approach. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.109
• 作为产物：
  描述：

  ethyl 2-(4-(2-(1H-benzo[d]imidazol-2-yl)-2-(N-(4-fluorophenyl)sulfamoyl)vinyl)-2-methoxyphenoxy)acetate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以75%的产率得到ethyl 2-(4-(2-(1H-benzo[d]imidazol-2-yl)-2-(N-(4-fluorophenyl)sulfamoyl)ethyl)-2-methoxyphenoxy)acetate
  参考文献：
  名称：

  Design and synthesis of 2-substituted benzoxazoles as novel PTP1B inhibitors

  摘要：

  A series of benzoxazole compounds containing oxamic acid were synthesized and screened for the PTP1B inhibition. Compound 31d showed best biochemical potency (K-i) of 6.7 mu M. Structure-activity relationship were explained with the help of molecular modeling approach. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.109