N-dodecyl-2-hydroxy-5-nitrobenzamide | 124071-21-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N-dodecyl-2-hydroxy-5-nitrobenzamide
• CAS: 124071-21-2
• 化学式: C₁₉H₃₀N₂O₄
• 分子量: 350.458
• InChiKey: KWFBTYGYDVQAPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  25
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  95.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  十二烷基伯胺 、 5-硝基水杨酸 在 N,N-二甲基甲酰胺 、 三氯化磷 作用下， 以 氯苯 为溶剂， 反应 2.0h， 以33%的产率得到N-dodecyl-2-hydroxy-5-nitrobenzamide
  参考文献：
  名称：

  Structure-activity relationships of antifilarial antimycin analogs: a multivariate pattern recognition study

  摘要：

  The structure-activity relationships of a series of novel antifilarial antimycin A1 analogues have been investigated by using computational chemistry and multivariate statistical techniques. The physiochemical descriptors calculated in this way contained information which was useful in the classification of compounds according to their in vitro antifilarial activity. This approach generated a 53 parameter descriptor set, which was reduced with a multivariate pattern recognition package, ARTHUR. Regression analysis of the reduced set yielded several statistically significant regression equations; e.g.-log in vitro activity = 0.017 mp + 0.65 log P - 0.81ESDL10-7.33 (R = 0.9). With use of this equation, it was possible to make predictions for further untested analogues. The analysis indicated that membrane or lipid solubility is an important determinant in biological activity agreeing with the proposed primary mode of action of the compounds as disrupters of cuticular glucose uptake.

  DOI：

  10.1021/jm00163a023

文献信息

• Structure-activity relationships of antifilarial antimycin analogs: a multivariate pattern recognition study
  作者：David L. Selwood、David J. Livingstone、John C. W. Comley、Alan B. O'Dowd、Alan T. Hudson、Peter Jackson、Karamjit S. Jandu、Valerie S. Rose、Jeremy N. Stables

  DOI：10.1021/jm00163a023

  日期：1990.1

  The structure-activity relationships of a series of novel antifilarial antimycin A1 analogues have been investigated by using computational chemistry and multivariate statistical techniques. The physiochemical descriptors calculated in this way contained information which was useful in the classification of compounds according to their in vitro antifilarial activity. This approach generated a 53 parameter descriptor set, which was reduced with a multivariate pattern recognition package, ARTHUR. Regression analysis of the reduced set yielded several statistically significant regression equations; e.g.-log in vitro activity = 0.017 mp + 0.65 log P - 0.81ESDL10-7.33 (R = 0.9). With use of this equation, it was possible to make predictions for further untested analogues. The analysis indicated that membrane or lipid solubility is an important determinant in biological activity agreeing with the proposed primary mode of action of the compounds as disrupters of cuticular glucose uptake.