Dimethyl-carbamic acid 4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl ester

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: Dimethyl-carbamic acid 4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl ester
• 英文别名: 4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl dimethylcarbamate；(4-methyl-2-oxo-3-phenylchromen-7-yl) N,N-dimethylcarbamate
• 化学式: C₁₉H₁₇NO₄
• 分子量: 323.348
• InChiKey: YVTQXAIHPWBJNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-苯基乙酰乙酸乙酯 在 硫酸 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 Dimethyl-carbamic acid 4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl ester
  参考文献：
  名称：

  Discovery and structure–activity relationship of coumarin derivatives as TNF-α inhibitors

  摘要：

  The discovery and structure-activity relationship of a novel series of coumarin-based TNF-alpha inhibitors is described. Starting from the initial lead la, various derivatives were prepared surrounding the coumarin core structure to optimize the in vitro inhibitory activity of TNF-alpha production by human peripheral blood mononuclear cells (hPBMC), stimulated by bacterial lipopolysaccharide (LPS). Selected compounds also demonstrated in vivo inhibition of TNF-alpha production in rats. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.022