ethyl 3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-hydroxybenzoate | 1026385-37-4

• 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: ethyl 3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-hydroxybenzoate
• CAS: 1026385-37-4
• 化学式: C₁₅H₁₇NO₆
• 分子量: 307.303
• InChiKey: HIDZEQKGBFXBEB-BQYQJAHWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-hydroxybenzoate 在 potassium carbonate 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 7.0h， 生成 Ethyl 2-(2-ethoxy-2-oxoethyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
  参考文献：
  名称：

  Synthesis, antimicrobial activity and QSARs of new benzoxazine-3-ones

  摘要：

  New ethyl 3,4-dihydro-3-oxo-4,6,7-trisubstituted-2H-1,4-benzoxazine-2-acetate derivatives were synthesized and their structures were elucidated by IR, H-1 NMR and mass spectral data. Antimicrobial activity of the compounds was investigated by using the method of twofold serial dilution technique against different Gram-positive, Gram-negative bacteria and some Candida species in comparison to standard drugs. Microbiological results indicated that the synthesized compounds possessed a broad spectrum of activity having MIC values of 6.25-100 mu g/ml against the tested microorganisms. The QSAR analysis of a set of these compounds tested for growth inhibitory activity against Candida krusei was performed by using the computer-assisted multiple regression procedure. The activity contributions for substituent effects of these compounds were determined from the correlation equation for predictions of the lead optimization. (c) 2006 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2006.06.011
• 作为产物：
  描述：

  富马酸单乙酯 在 氯化亚砜 、 碳酸氢钠 作用下， 以 1,4-二氧六环 、 苯 为溶剂， 反应 27.0h， 生成 ethyl 3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-hydroxybenzoate
  参考文献：
  名称：

  Synthesis, antimicrobial activity and QSARs of new benzoxazine-3-ones

  摘要：

  New ethyl 3,4-dihydro-3-oxo-4,6,7-trisubstituted-2H-1,4-benzoxazine-2-acetate derivatives were synthesized and their structures were elucidated by IR, H-1 NMR and mass spectral data. Antimicrobial activity of the compounds was investigated by using the method of twofold serial dilution technique against different Gram-positive, Gram-negative bacteria and some Candida species in comparison to standard drugs. Microbiological results indicated that the synthesized compounds possessed a broad spectrum of activity having MIC values of 6.25-100 mu g/ml against the tested microorganisms. The QSAR analysis of a set of these compounds tested for growth inhibitory activity against Candida krusei was performed by using the computer-assisted multiple regression procedure. The activity contributions for substituent effects of these compounds were determined from the correlation equation for predictions of the lead optimization. (c) 2006 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2006.06.011