3-(3-Chloro-phenyl)-1-(2,4-dimethoxy-phenyl)-1-[1-methyl-1-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-ethyl]-urea | 770743-68-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-(3-Chloro-phenyl)-1-(2,4-dimethoxy-phenyl)-1-[1-methyl-1-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-ethyl]-urea
• CAS: 770743-68-5
• 化学式: C₂₆H₂₄ClN₃O₅
• 分子量: 493.947
• InChiKey: UBQUQGDYAQRBMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.83
• 重原子数：
  35.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  93.9
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-氨基-4-甲基哌嗪 、 3-(3-Chloro-phenyl)-1-(2,4-dimethoxy-phenyl)-1-[1-methyl-1-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-ethyl]-urea 在 溶剂黄146 作用下， 生成 3-(3-Chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]propan-2-yl]urea
  参考文献：
  名称：

  Quinazolinone-based fungal efflux pump inhibitors. Part 1: Discovery of an (N-methylpiperazine)-containing derivative with activity in clinically relevant Candida spp.

  摘要：

  The discovery of a series of quinazolinone-based fungal efflux pump inhibitors by high-throughput screening for potentiation of fluconazole in C. albicans is described. Attempts to improve the aqueous solubility of screening hits led to the discovery of an analog with greatly improved physical properties and activity against clinically-relevant Candida spp. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.070
• 作为产物：
  描述：

  邻氨基苯甲酸 在 乙酸酐 、 碳酸氢钠 、 potassium carbonate 作用下， 以 乙醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 3-(3-Chloro-phenyl)-1-(2,4-dimethoxy-phenyl)-1-[1-methyl-1-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-ethyl]-urea
  参考文献：
  名称：

  Quinazolinone-based fungal efflux pump inhibitors. Part 1: Discovery of an (N-methylpiperazine)-containing derivative with activity in clinically relevant Candida spp.

  摘要：

  The discovery of a series of quinazolinone-based fungal efflux pump inhibitors by high-throughput screening for potentiation of fluconazole in C. albicans is described. Attempts to improve the aqueous solubility of screening hits led to the discovery of an analog with greatly improved physical properties and activity against clinically-relevant Candida spp. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.070