N'-[(4-chlorophenyl)methylene]-6-methylnicotinohydrazide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N'-[(4-chlorophenyl)methylene]-6-methylnicotinohydrazide
• 英文别名: N-[(4-chlorophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
• 化学式: C₁₄H₁₂ClN₃O
• 分子量: 273.722
• InChiKey: RKWDKQXIGQRIQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N'-[(4-chlorophenyl)methylene]-6-methylnicotinohydrazide 、 乙酸酐 反应 1.0h， 以86%的产率得到3-acetyl-2-(4-chlorophenyl)-5-[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole
  参考文献：
  名称：

  Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property

  摘要：

  A new series of 3-acetyl-2-aryl-2H/methy1-5[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.07.019
• 作为产物：
  描述：

  5-乙基-2-甲基-吡啶 在 硫酸 、 硝酸 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 N'-[(4-chlorophenyl)methylene]-6-methylnicotinohydrazide
  参考文献：
  名称：

  Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property

  摘要：

  A new series of 3-acetyl-2-aryl-2H/methy1-5[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.07.019

文献信息

• Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property
  作者：P.C. Shyma、Balakrishna Kalluraya、S.K. Peethambar、Sandeep Telkar、T. Arulmoli

  DOI：10.1016/j.ejmech.2013.07.019

  日期：2013.10

  A new series of 3-acetyl-2-aryl-2H/methy1-5[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine. (C) 2013 Elsevier Masson SAS. All rights reserved.