5-(1,3-benzodioxol-5-yl)-3-quinolin-6-ylcyclohex-2-en-1-one | 1312794-34-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 5-(1,3-benzodioxol-5-yl)-3-quinolin-6-ylcyclohex-2-en-1-one
• CAS: 1312794-34-5
• 化学式: C₂₂H₁₇NO₃
• 分子量: 343.382
• InChiKey: JEWKFPBMHPAFRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.49
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  48.42
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  5-[3,4-(甲二氧基)苯基]-1,3-环己二酮 在 溴 、 potassium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 苯 为溶剂， 反应 0.17h， 生成 5-(1,3-benzodioxol-5-yl)-3-quinolin-6-ylcyclohex-2-en-1-one
  参考文献：
  名称：

  Design, Synthesis, and Diversification of 3,5-Substituted Enone Library

  摘要：

  This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small series of triazoles was synthesized by a Sonogashira coupling reaction dipolar cycloacklition sequence. The library was analyzed by principal component analysis to examine its diversity.

  DOI：

  10.1021/co200070m

文献信息

• Design, Synthesis, and Diversification of 3,5-Substituted Enone Library
  作者：Juhienah Khalaf、Maria E. Estrella-Jimenez、Matthew J. Shashack、Sharangdhar S. Phatak、Shuxing Zhang、Scott R. Gilbertson

  DOI：10.1021/co200070m

  日期：2011.7.11

  This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small series of triazoles was synthesized by a Sonogashira coupling reaction dipolar cycloacklition sequence. The library was analyzed by principal component analysis to examine its diversity.