3-(2-fluorophenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one | 1010280-96-2

• 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: 3-(2-fluorophenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
• 英文别名: 3-(2-Fluorophenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
• CAS: 1010280-96-2
• 化学式: C₁₄H₁₁FO₂
• 分子量: 230.239
• InChiKey: RTSRDSWVEFGWAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  30.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-甲基-2-乙酰基呋喃 、 2-氟苯甲醛 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以84%的产率得到3-(2-fluorophenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
  参考文献：
  名称：

  Synthesis and QSAR analysis of chalcone derivatives as nitric oxide inhibitory agent

  摘要：

  In this study, thirty-eight chalcone analogs were synthesized and evaluated for nitric oxide (NO) inhibition activity on RAW 264.7 cells. Among these compounds, chalcones bearing furanyl group showed remarkable anti-inflammatory activity. Both compounds 2d and 2j were identified as the most potent NO inhibitor on IFN-gamma/LPS-activated RAW 264.7 cells. In order to examine the structure-activity relationship, a 3D QSAR analysis was carried out by comparative molecular field analysis (CoMFA) method on the selected chalcones. Partial least square analysis produced a statistically coherent model with good predictive value, r (2) = 0.989 and a good cross validated value, q (2) = 0.583.

  DOI：

  10.1007/s00044-011-9706-1