N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide | 1314899-82-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
• CAS: 1314899-82-5
• 化学式: C₂₆H₃₅N₃O₄S
• 分子量: 485.648
• InChiKey: HYUZZQZAVMPKLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  34
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  116
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-phenethoxypropanoyl chloride 在 草酰氯 、 sodium cyanoborohydride 、 溶剂黄146 、 二甲基亚砜 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
  参考文献：
  名称：

  Design driven HtL: The discovery and synthesis of new high efficacy β 2 -agonists

  摘要：

  The design and synthesis of a new series of high efficacy beta(2)-agonists devoid of the key benzylic alcohol present in previously described highly efficacious beta(2)-agonists is reported. A hypothesis for the unprecedented level of efficacy is proposed based on considerations of beta(2)-adrenoceptor crystal structure, other biophysical data and modeling studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.135

文献信息

• Design driven HtL: The discovery and synthesis of new high efficacy β 2 -agonists
  作者：Michael J. Stocks、Lilian Alcaraz、Andrew Bailey、Roger Bonnert、Elaine Cadogan、Jadeen Christie、Stephen Connolly、Anthony Cook、Adrian Fisher、Alice Flaherty、Stephen Hill、Alexander Humphries、Anthony Ingall、Stephen Jordan、Mandy Lawson、Alex Mullen、David Nicholls、Stuart Paine、Garry Pairaudeau、Stephen St-Gallay、Alan Young

  DOI：10.1016/j.bmcl.2011.04.135

  日期：2011.7

  The design and synthesis of a new series of high efficacy beta(2)-agonists devoid of the key benzylic alcohol present in previously described highly efficacious beta(2)-agonists is reported. A hypothesis for the unprecedented level of efficacy is proposed based on considerations of beta(2)-adrenoceptor crystal structure, other biophysical data and modeling studies. (C) 2011 Elsevier Ltd. All rights reserved.