4-(3-甲氧基苯氧基)丁腈 | 651027-16-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(3-甲氧基苯氧基)丁腈
• 英文名称: 1-cyano-3-(3-methoxyphenoxy)propane
• 英文别名: 4-(3-Methoxyphenoxy)butanenitrile
• CAS: 651027-16-6
• 化学式: C₁₁H₁₃NO₂
• mdl: MFCD09941818
• 分子量: 191.23
• InChiKey: YRHFWSFUTMFYBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  42.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(3-甲氧基苯氧基)丁腈 在 氢氧化钾 、 PPA 、 硫酸 作用下， 以 水 为溶剂， 反应 30.0h， 生成 8-甲氧基-3,4-二氢苯并[B]噁庚英-5(2H)-酮
  参考文献：
  名称：

  Structure-Based drug design: synthesis, crystal structure, biological evaluation and docking studies of mono- and bis-benzo[ b ]oxepines as non-steroidal estrogens

  摘要：

  Mono- and bis-benzo[b]oxepine derivatives have been rationally synthesized to meet the molecular requirement for interaction with estrogen receptor. Bis-benzo[b]oxepines (7 and 9) and mono-benzo[b]oxepine (10) acquire geometry with phenolic groups disposed in a fashion to stimulate estrogen receptor. Structure-based investigation, in vivo activity and docking studies have been described and correlated to demonstrate a practical approach for suitable ligand design. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2003.08.026
• 作为产物：
  描述：

  3-甲氧基苯酚 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 50.0h， 生成 4-(3-甲氧基苯氧基)丁腈
  参考文献：
  名称：

  Structure-Based drug design: synthesis, crystal structure, biological evaluation and docking studies of mono- and bis-benzo[ b ]oxepines as non-steroidal estrogens

  摘要：

  Mono- and bis-benzo[b]oxepine derivatives have been rationally synthesized to meet the molecular requirement for interaction with estrogen receptor. Bis-benzo[b]oxepines (7 and 9) and mono-benzo[b]oxepine (10) acquire geometry with phenolic groups disposed in a fashion to stimulate estrogen receptor. Structure-based investigation, in vivo activity and docking studies have been described and correlated to demonstrate a practical approach for suitable ligand design. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2003.08.026

文献信息

• Visible-Light Photoredox-Catalyzed Giese Reaction of α-Silyl Ethers with Various Michael Acceptors
  作者：Young Woo Kang、Ran Hui Kim、Shafrizal Rasyid Atriardi、Sang Kook Woo

  DOI：10.1021/acs.joc.2c02754

  日期：2023.3.17
• Structure-Based drug design: synthesis, crystal structure, biological evaluation and docking studies of mono- and bis-benzo[ b ]oxepines as non-steroidal estrogens
  作者：Sanjay Sarkhel、Ashoke Sharon、Vishal Trivedi、Prakas R Maulik、Man Mohan Singh、Paloth Venugopalan、Suprabhat Ray

  DOI：10.1016/j.bmc.2003.08.026

  日期：2003.11

  Mono- and bis-benzo[b]oxepine derivatives have been rationally synthesized to meet the molecular requirement for interaction with estrogen receptor. Bis-benzo[b]oxepines (7 and 9) and mono-benzo[b]oxepine (10) acquire geometry with phenolic groups disposed in a fashion to stimulate estrogen receptor. Structure-based investigation, in vivo activity and docking studies have been described and correlated to demonstrate a practical approach for suitable ligand design. (C) 2003 Elsevier Ltd. All rights reserved.