(E)-3-(4-((2-methylallyl)oxy)phenyl)-N-(5-phenyl-4H-1,2,4-triazol-3-yl)acrylamide | 1344724-54-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: (E)-3-(4-((2-methylallyl)oxy)phenyl)-N-(5-phenyl-4H-1,2,4-triazol-3-yl)acrylamide
• 英文别名: (E)-3-[4-(2-methylallyloxy)phenyl]-N-(5-phenyl-4H-1,2,4-triazol-3-yl)prop-2-enamide；(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
• CAS: 1344724-54-4
• 化学式: C₂₁H₂₀N₄O₂
• 分子量: 360.415
• InChiKey: GRNPQLWXZAFPPV-JLHYYAGUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  79.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-benzamido guanidine 以 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 0.05h， 生成 (E)-3-(4-((2-methylallyl)oxy)phenyl)-N-(5-phenyl-4H-1,2,4-triazol-3-yl)acrylamide
  参考文献：
  名称：

  Synthesis and preliminary biological evaluation of novel N-(3-aryl-1,2,4-triazol-5-yl) cinnamamide derivatives as potential antimycobacterial agents: An operational Topliss Tree approach

  摘要：

  A series of novel N-(3-aryl-1,2,4-triazol-5-yl) cinnamamide derivatives were designed on basis of structural similarity to the known FAS II inhibitors. Topliss operational method was used to optimize the potency of molecules. The minimum inhibitory concentration (MIC) of all synthesized compounds was determined against Mycobacterium tuberculosis H(37)R(v) using resazurin microtitre assay (REMA) plate method. The synthesized compounds exhibit antimycobacterial activity in the range of 5-95 mu M with a good safety profile. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.076

文献信息

• Synthesis and preliminary biological evaluation of novel N-(3-aryl-1,2,4-triazol-5-yl) cinnamamide derivatives as potential antimycobacterial agents: An operational Topliss Tree approach
  作者：Manoj D. Kakwani、Nutan H. Palsule Desai、Arundhati C. Lele、Muktikant Ray、M.G.R. Rajan、Mariam S. Degani

  DOI：10.1016/j.bmcl.2011.08.076

  日期：2011.11

  A series of novel N-(3-aryl-1,2,4-triazol-5-yl) cinnamamide derivatives were designed on basis of structural similarity to the known FAS II inhibitors. Topliss operational method was used to optimize the potency of molecules. The minimum inhibitory concentration (MIC) of all synthesized compounds was determined against Mycobacterium tuberculosis H(37)R(v) using resazurin microtitre assay (REMA) plate method. The synthesized compounds exhibit antimycobacterial activity in the range of 5-95 mu M with a good safety profile. (C) 2011 Elsevier Ltd. All rights reserved.