4-[4-butoxy-2-methyl-5-(propan-2-yl)phenyl]-4-oxobutanoic acid | 1368276-41-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[4-butoxy-2-methyl-5-(propan-2-yl)phenyl]-4-oxobutanoic acid
• 英文别名: 4-[4-Butoxy-2-methyl-5-(propan-2-yl-)phenyl]-4-oxobutanoic acid；4-(4-butoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanoic acid
• CAS: 1368276-41-8
• 化学式: C₁₈H₂₆O₄
• 分子量: 306.402
• InChiKey: PHMIFAQLHRNHQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[4-butoxy-2-methyl-5-(propan-2-yl)phenyl]-4-oxobutanoic acid 在 氯化亚砜 、 sodium hydride 、 一水合肼 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.25h， 生成 6-(4-butoxy-2-methyl-5-(propan-2-yl)phenyl)-2-pentyl-2,3,4,5-tetrahydropyridazine-3-one
  参考文献：
  名称：

  Docking simulation, synthesis and biological evaluation of novel pyridazinone containing thymol as potential antimicrobial agents

  摘要：

  Novel derivatives of pyridazinone containing thymol have been synthesized and evaluated for their in vitro antimicrobial activity. Antimicrobial activities were determined using agar well diffusion method against the bacterial E. coli and S. aureus and the fungi Aspergillus niger and P. marneffei. Among all the synthesized pyridazinone compounds, IV, Va-c, Vg-l and lV, Va-b, Vg-l showed good bactericidal and fungicidal activity, respectively, than that of thymol itself. Virtual screening was carried out through docking analysis towards glucosamine-6-phosphate synthase and A. niger phytase. Almost all the synthesized compounds exhibited good binding affinity towards receptor with respect to parent itself.

  DOI：

  10.1007/s00044-013-0685-2
• 作为产物：
  描述：

  百里酚 在 aluminum (III) chloride 、 四丁基溴化铵 、 sodium hydroxide 作用下， 以 1,2-二氯乙烷 、 甲苯 为溶剂， 反应 3.0h， 生成 4-[4-butoxy-2-methyl-5-(propan-2-yl)phenyl]-4-oxobutanoic acid
  参考文献：
  名称：

  Docking simulation, synthesis and biological evaluation of novel pyridazinone containing thymol as potential antimicrobial agents

  摘要：

  Novel derivatives of pyridazinone containing thymol have been synthesized and evaluated for their in vitro antimicrobial activity. Antimicrobial activities were determined using agar well diffusion method against the bacterial E. coli and S. aureus and the fungi Aspergillus niger and P. marneffei. Among all the synthesized pyridazinone compounds, IV, Va-c, Vg-l and lV, Va-b, Vg-l showed good bactericidal and fungicidal activity, respectively, than that of thymol itself. Virtual screening was carried out through docking analysis towards glucosamine-6-phosphate synthase and A. niger phytase. Almost all the synthesized compounds exhibited good binding affinity towards receptor with respect to parent itself.

  DOI：

  10.1007/s00044-013-0685-2

文献信息

• Docking simulation, synthesis and biological evaluation of novel pyridazinone containing thymol as potential antimicrobial agents
  作者：Pramod Nagle、Yogesh Pawar、Atul Sonawane、Shyam Bhosale、Dhananjay More

  DOI：10.1007/s00044-013-0685-2

  日期：2014.2

  Novel derivatives of pyridazinone containing thymol have been synthesized and evaluated for their in vitro antimicrobial activity. Antimicrobial activities were determined using agar well diffusion method against the bacterial E. coli and S. aureus and the fungi Aspergillus niger and P. marneffei. Among all the synthesized pyridazinone compounds, IV, Va-c, Vg-l and lV, Va-b, Vg-l showed good bactericidal and fungicidal activity, respectively, than that of thymol itself. Virtual screening was carried out through docking analysis towards glucosamine-6-phosphate synthase and A. niger phytase. Almost all the synthesized compounds exhibited good binding affinity towards receptor with respect to parent itself.