N-[2-[(benzoyloxy)methyl]-2-methyl-2H-1-benzopyran-6-yl]-N'-(2-ethylphenyl)urea

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[2-[(benzoyloxy)methyl]-2-methyl-2H-1-benzopyran-6-yl]-N'-(2-ethylphenyl)urea
• 英文别名: [6-[(2-Ethylphenyl)carbamoylamino]-2-methylchromen-2-yl]methyl benzoate
• 化学式: C₂₇H₂₆N₂O₄
• 分子量: 442.514
• InChiKey: KRVZSESMHUUIIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  76.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  Benzoic acid 6-amino-2-methyl-2H-chromen-2-ylmethyl ester 、 异氰酸2-乙基苯酯 在 AMPA resin 、 三乙酰氧基硼氢化钠 、 溶剂黄146 、 三乙胺 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 、 二氯甲烷 为溶剂， 反应 51.0h， 生成 N-[2-[(benzoyloxy)methyl]-2-methyl-2H-1-benzopyran-6-yl]-N'-(2-ethylphenyl)urea
  参考文献：
  名称：

  Construction of a 2,6-Difunctionalized 2-Methyl-2H-1-benzopyran Library by Using a Solid-Phase Synthesis Protocol

  摘要：

  A library containing 1200 analogues of 2,6-difunctionalized 2-methyl-2H-1-benzopyran was constructed by using a solid-phase synthesis protocol. Polymer-bound 6-amido-, 6-sulfonamido-, and 6-uredo-functionalized 2-hydroxymethyl-2-methylbenzopyrans 10 were prepared as part of a first-generation diversification step by employing reactions of respective acid halides, sulfonyl chlorides, and isocyanates with the amine precursor 7. Transformations of the resinbound intermediates 11) by reactions with alkyl and acid halides were then used to produce a diverse series of 2,6-difunctionalized 2-methyl-2H-1-benzopyran analogues 12 and 14.

  DOI：

  10.1021/jo051740z

文献信息

• Construction of a 2,6-Difunctionalized 2-Methyl-2<i>H</i>-1-benzopyran Library by Using a Solid-Phase Synthesis Protocol
  作者：Jong Yeon Hwang、Hyung-Sub Choi、Jin-soo Seo、Hyun Ju La、Dong-Soo Kim、Hyun Suk Jeon、Moon-Kook Jeon、Duck-Hyung Lee、Young-Dae Gong

  DOI：10.1021/jo051740z

  日期：2005.11.1

  A library containing 1200 analogues of 2,6-difunctionalized 2-methyl-2H-1-benzopyran was constructed by using a solid-phase synthesis protocol. Polymer-bound 6-amido-, 6-sulfonamido-, and 6-uredo-functionalized 2-hydroxymethyl-2-methylbenzopyrans 10 were prepared as part of a first-generation diversification step by employing reactions of respective acid halides, sulfonyl chlorides, and isocyanates with the amine precursor 7. Transformations of the resinbound intermediates 11) by reactions with alkyl and acid halides were then used to produce a diverse series of 2,6-difunctionalized 2-methyl-2H-1-benzopyran analogues 12 and 14.