3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile | 82127-03-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile
• 英文别名: 2-[1-(4-Fluorophenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
• CAS: 82127-03-5
• 化学式: C₁₆H₁₁FN₂OS
• 分子量: 298.341
• InChiKey: MEOXNOSIOGSCSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  92.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile 在 溴 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 9.0h， 生成 4-(4-fluorophenyl)-2-(1-piperidinyl)-6-(2-thienyl)-3-pyridinecarbonitrile
  参考文献：
  名称：

  Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

  摘要：

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.

  DOI：

  10.1021/ci400723m
• 作为产物：
  描述：

  丙二腈 、 3-(4-fluorophenyl)-1-(thiophen-2-yl)prop-2-en-1-one 在 吗啉 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以81%的产率得到3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile
  参考文献：
  名称：

  Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

  摘要：

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.

  DOI：

  10.1021/ci400723m

文献信息

• Sharanin, Yu. A.; Promonenkov, V. K.; Shestopalov, A. M., Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, p. 548 - 556
  作者：Sharanin, Yu. A.、Promonenkov, V. K.、Shestopalov, A. M.

  DOI：——

  日期：——
• SHARANIN, YU. A.;PROMONENKOV, V. K.;SHESTOPALOV, A. M., ZH. ORGAN. XIMII, 1982, 18, N 3, 630-640
  作者：SHARANIN, YU. A.、PROMONENKOV, V. K.、SHESTOPALOV, A. M.

  DOI：——

  日期：——