Toluene-4-sulfonic acid 4-ethyl-8-methoxy-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethyl ester | 281658-37-5

• 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: Toluene-4-sulfonic acid 4-ethyl-8-methoxy-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethyl ester
• 英文别名: (4-Ethyl-8-methoxy-2,3-dihydro-1,4-benzoxazin-2-yl)methyl 4-methylbenzenesulfonate
• CAS: 281658-37-5
• 化学式: C₁₉H₂₃NO₅S
• 分子量: 377.461
• InChiKey: KCDPQIXWOHLCAY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  73.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Toluene-4-sulfonic acid 4-ethyl-8-methoxy-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethyl ester 、 5-氟-3-(1,2,3,6-四氢吡啶-4-基)-1H-吲哚 在 三乙胺 作用下， 以 二甲基亚砜 为溶剂， 生成 2-[4-(5-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-8-methoxy-4-ethyl-3,4-dihydro-2H-benzo[1,4]oxazine
  参考文献：
  名称：

  Studies toward the discovery of the next generation of antidepressants. Part 5: 3,4-Dihydro-2H-benzo[1,4]oxazine derivatives with dual 5-HT1A receptor and serotonin transporter affinity

  摘要：

  The design, synthesis, and structure-activity relationship of two novel classes of benzoxazine derivatives with dual selective serotonin reuptake inhibitors and 5-HT1A receptor activities are described. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.054
• 作为产物：
  描述：

  (8-Methoxy-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-methanol 在 吡啶 、 三乙胺 作用下， 以 乙腈 为溶剂， 生成 Toluene-4-sulfonic acid 4-ethyl-8-methoxy-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethyl ester
  参考文献：
  名称：

  Studies toward the discovery of the next generation of antidepressants. Part 5: 3,4-Dihydro-2H-benzo[1,4]oxazine derivatives with dual 5-HT1A receptor and serotonin transporter affinity

  摘要：

  The design, synthesis, and structure-activity relationship of two novel classes of benzoxazine derivatives with dual selective serotonin reuptake inhibitors and 5-HT1A receptor activities are described. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.054

文献信息

• US6221863B1
  申请人：——

  公开号：US6221863B1

  公开（公告）日：2001-04-24
• Studies toward the discovery of the next generation of antidepressants. Part 5: 3,4-Dihydro-2H-benzo[1,4]oxazine derivatives with dual 5-HT1A receptor and serotonin transporter affinity
  作者：Dahui Zhou、Boyd L. Harrison、Uresh Shah、Terrance H. Andree、Geoffrey A. Hornby、Rosemary Scerni、Lee E. Schechter、Deborah L. Smith、Kelly M. Sullivan、Richard E. Mewshaw

  DOI：10.1016/j.bmcl.2005.11.054

  日期：2006.3

  The design, synthesis, and structure-activity relationship of two novel classes of benzoxazine derivatives with dual selective serotonin reuptake inhibitors and 5-HT1A receptor activities are described. (C) 2005 Elsevier Ltd. All rights reserved.