N',N'-dibenzyl-2-methylbenzohydrazide

• 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',N'-dibenzyl-2-methylbenzohydrazide
• 化学式: C₂₂H₂₂N₂O
• 分子量: 330.429
• InChiKey: ARHLWIFQFKOGTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  邻甲基苯甲酰氯 、 1,1-二苄肼 在 碳酸氢钠 作用下， 以91%的产率得到N',N'-dibenzyl-2-methylbenzohydrazide
  参考文献：
  名称：

  Quantitative Structure−Antifungal Activity Relationships of Some Benzohydrazides against Botrytis cinerea

  摘要：

  Fourteen benzohydrazides have been synthesized and evaluated for their in vitro antifungal activity against the phytopathogenic fungus Botrytis cinerea. The best antifungal activity was observed for the N',N'-dibenzylbenzohydrazides 3b-d and for the N-aminoisoindoline-derived benzohydrazide 5. A quantitative structure-activity relationship (QSAR) study has been developed using a topological substructural molecular design (TOPS-MODE) approach to interpret the antifungal activity of these synthetic compounds. The model described 98.3% of the experimental variance, with a standard deviation of 4.02. The influence of an ortho substituent on the conformation of the benzohydrazides was investigated by X-ray crystallography and supported by QSAR study. Several aspects of the structure-activity relationships are discussed in terms of the contribution of different bonds to the antifungal activity, thereby making the relationships between structure and biological activity more transparent.

  DOI：

  10.1021/jf0704211

文献信息

• Quantitative Structure−Antifungal Activity Relationships of Some Benzohydrazides against <i>Botrytis cinerea</i>
  作者：José L. Reino、Liane Saiz-Urra、Rosario Hernández-Galán、Vicente J. Arán、Peter B. Hitchcock、James R. Hanson、Maykel Perez Gonzalez、Isidro G. Collado

  DOI：10.1021/jf0704211

  日期：2007.6.1

  Fourteen benzohydrazides have been synthesized and evaluated for their in vitro antifungal activity against the phytopathogenic fungus Botrytis cinerea. The best antifungal activity was observed for the N',N'-dibenzylbenzohydrazides 3b-d and for the N-aminoisoindoline-derived benzohydrazide 5. A quantitative structure-activity relationship (QSAR) study has been developed using a topological substructural molecular design (TOPS-MODE) approach to interpret the antifungal activity of these synthetic compounds. The model described 98.3% of the experimental variance, with a standard deviation of 4.02. The influence of an ortho substituent on the conformation of the benzohydrazides was investigated by X-ray crystallography and supported by QSAR study. Several aspects of the structure-activity relationships are discussed in terms of the contribution of different bonds to the antifungal activity, thereby making the relationships between structure and biological activity more transparent.