5-tert-butyl-N-[4-carbamoyl-3-[(4-methoxyphenyl)methyl]isoxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide | 1019971-65-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5-tert-butyl-N-[4-carbamoyl-3-[(4-methoxyphenyl)methyl]isoxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 英文别名: 5-tert-butyl-N-[4-carbamoyl-3-[(4-methoxyphenyl)methyl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• CAS: 1019971-65-3
• 化学式: C₂₄H₂₈N₄O₅
• 分子量: 452.51
• InChiKey: RFPFQVUGBKWZBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  134
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  C₁₂H₁₇NO₃ 、 5-amino-3-(4-methoxy-benzyl)-isoxazole-4-carboxylic acid amide 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以13%的产率得到5-tert-butyl-N-[4-carbamoyl-3-[(4-methoxyphenyl)methyl]isoxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
  参考文献：
  名称：

  5-tert-Butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs

  摘要：

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.

  DOI：

  10.1021/jm701372r

文献信息

• 5-<i>tert</i>-Butyl-<i>N</i>-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[<i>d</i>]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of <i>Mycobacterium tuberculosis</i> Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs
  作者：Subash Velaparthi、Michael Brunsteiner、Reaz Uddin、Baojie Wan、Scott G. Franzblau、Pavel A. Petukhov

  DOI：10.1021/jm701372r

  日期：2008.4.1

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.