9-Fluoro-4-(phenoxymethyl)-2-prop-2-ynyl-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide | 1252919-72-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 9-Fluoro-4-(phenoxymethyl)-2-prop-2-ynyl-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
• 英文别名: 9-fluoro-4-(phenoxymethyl)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
• CAS: 1252919-72-4
• 化学式: C₁₈H₁₆FNO₄S
• 分子量: 361.394
• InChiKey: IHMDEDRPEJORIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  64.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,6-difluoro-N-prop-2-ynylbenzenesulfonamide 、 苯基缩水甘油醚 在 苄基三乙基氯化铵 、 caesium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以81%的产率得到9-Fluoro-4-(phenoxymethyl)-2-prop-2-ynyl-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
  参考文献：
  名称：

  S_NAr-Based, Facile Synthesis of a Library of Benzothiaoxazepine-1,1′-dioxides

  摘要：

  The construction of a library of benzothiaoxazepine-1,1'-dioxides utilizing a one-pot, SNAr diversification ODCT50 scavenging protocol is reported. This protocol combines microwave irradiation to facilitate the reaction, in conjunction with a soluble ROMP-derived scavenger (ODCT) to afford the desired products in good overall purity. Utilizing this protocol, a 78-member library was successfully synthesized and submitted for biological evaluation.

  DOI：

  10.1021/cc1001023

文献信息

• S_NAr-Based, Facile Synthesis of a Library of Benzothiaoxazepine-1,1′-dioxides
  作者：Alan Rolfe、Thiwanka B. Samarakoon、Sarra V. Klimberg、Marek Brzozowski、Benjamin Neuenswander、Gerald H. Lushington、Paul R. Hanson

  DOI：10.1021/cc1001023

  日期：2010.11.8

  The construction of a library of benzothiaoxazepine-1,1'-dioxides utilizing a one-pot, SNAr diversification ODCT50 scavenging protocol is reported. This protocol combines microwave irradiation to facilitate the reaction, in conjunction with a soluble ROMP-derived scavenger (ODCT) to afford the desired products in good overall purity. Utilizing this protocol, a 78-member library was successfully synthesized and submitted for biological evaluation.