| 936566-20-0

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物
• CAS: 936566-20-0
• 化学式: C₂₆H₂₂ClNO₄
• 分子量: 447.918
• InChiKey: GNPNVCTZJMKPHH-UHFFFAOYSA-N

物化性质

• 熔点：
  202 °C(Solvent: Ethanol)
• 沸点：
  674.8±55.0 °C(predicted)
• 密度：
  1.278±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.55
• 重原子数：
  32.0
• 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：
  72.47
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 ammonium ferric sulfate dodecahydrate 、 ammonium acetate 、 三溴化硼 、 potassium carbonate 、 溶剂黄146 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 6.5h， 生成 2-(3-Chlorophenyl)-9-(4-morpholin-4-ylbutoxy)-4-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-6-one
  参考文献：
  名称：

  Darpones and water-soluble aminobutoxylated darpone derivatives are distinguished by matrix COMPARE analysis

  摘要：

  Darpones are a class of compounds with antiproliferative activity for cancer cells in vitro and in mouse models. In order to improve the solubility of the compounds, darpones with aminobutoxy side chains were synthesized. The new derivatives showed retained antiproliferative activity for cultured cancer cell lines. However, a change of the selectivity pattern in the in vitro cell line screening project of the American National Cancer Institute indicates that the solubilized derivatives might act through a different biological mechanism. A matrix COMPARE analysis of the cancer cell line screening data clearly distinguished darpones with and without solubilizing aminobutoxy side chains. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.043
• 作为产物：
  描述：

  (E)-1-(3-chlorophenyl)-3-phenylprop-2-en-1-one 、 8-methoxy-1H-[1]benzazepine-2,5-(3H,4H)-dione 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以62%的产率得到
  参考文献：
  名称：

  Darpones and water-soluble aminobutoxylated darpone derivatives are distinguished by matrix COMPARE analysis

  摘要：

  Darpones are a class of compounds with antiproliferative activity for cancer cells in vitro and in mouse models. In order to improve the solubility of the compounds, darpones with aminobutoxy side chains were synthesized. The new derivatives showed retained antiproliferative activity for cultured cancer cell lines. However, a change of the selectivity pattern in the in vitro cell line screening project of the American National Cancer Institute indicates that the solubilized derivatives might act through a different biological mechanism. A matrix COMPARE analysis of the cancer cell line screening data clearly distinguished darpones with and without solubilizing aminobutoxy side chains. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.043