1-Benzyl-3-(5-chlor-2-hydroxyphenyl)-2-thiocarbamid | 53501-26-1

• 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: 1-Benzyl-3-(5-chlor-2-hydroxyphenyl)-2-thiocarbamid
• 英文别名: 1-Benzyl-3-(5-chloro-2-hydroxyphenyl)thiourea
• CAS: 53501-26-1
• 化学式: C₁₄H₁₃ClN₂OS
• 分子量: 292.789
• InChiKey: CENISZFWZHUSRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  76.4
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-Benzyl-3-(5-chlor-2-hydroxyphenyl)-2-thiocarbamid 在 ammonium hydroxide 、 silver nitrate 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以79%的产率得到5-氯-N-(苯基甲基)-1,3-苯并恶唑-2-胺
  参考文献：
  名称：

  Synthesis and IR spectra of some 2-aminobenzoxazole derivatives

  摘要：

  DOI：

  10.1007/bf00505682
• 作为产物：
  描述：

  5-氯-2-巯基苯并噁唑 、 苄胺 反应 2.5h， 以76%的产率得到1-Benzyl-3-(5-chlor-2-hydroxyphenyl)-2-thiocarbamid
  参考文献：
  名称：

  一些苯并恶唑啉-2-硫酮衍生物与胺的反应

  摘要：

  DOI：

  10.1007/bf00507240

文献信息

• Phenol derivatives and their use as rotamase inhibitors
  申请人：Knolle Jochen

  公开号：US20070054904A1

  公开（公告）日：2007-03-08

  The present invention is related to a compound of the formula (I), (II), (III), (IV), (V): wherein Z 1 , Z 2 , Z 3 and Z 4 are each and independently selected from the group comprising C(O)—, —C(S)—, —C(O)—NR 10 —, —C(S)—NR 11 —, —C(N—CN)—NR 12 —, —S(O)—, —S(O 2 )—, —S(O)—NR 13 —, and —S(O 2 )—NR 14 —, —O—, —S— or are each and individually absent; X is a spacer and is independently selected from the group comprising -M1-L1-K-L2-M2-, wherein Y. is selected from the group comprising alkyl, substituted alkyl, straight alkyl, substituted straight alkyl, branched alkyl, substituted branched alkyl, straight alkenyl, substituted straight alkenyl, branched alkenyl, substituted branched alkenyl, straight alkynyl, substituted straight alkynyl, branched alkynyl, substituted branched alkynyl, cycloalkyl, substituted cycloalkyl, cycloalkenyl, substituted cycloalkenyl, heterocyclyl, substituted heterocyclyl, mono-unsaturated heterocyclyl, poly-unsaturated heterocyclyl, mono-substituted poly-unsaturated heterocyclyl, poly-substituted poly-unsaturated heterocyclyl, mono-substituted mono-unsaturated heterocyclyl, poly-substituted mono-unsaturated heterocyclyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl, wherein Y is different from a peptide or is absent.

  本发明涉及以下化合物的公式(I)、(II)、(III)、(IV)、(V)： 其中，Z1、Z2、Z3和Z4分别且独立地选自包括C(O)、-C(S)-、-C(O)-NR10-、-C(S)-NR11-、-C(N-CN)-NR12-、-S(O)-、-S(O2)-、-S(O)-NR13-和-S(O2)-NR14-、-O-、-S-的基团，或者它们各自单独不存在；X是一个间隔符，可以独立地选自-M1-L1-K-L2-M2-的基团，其中Y选自包括烷基、取代烷基、直链烷基、取代直链烷基、支链烷基、取代支链烷基、直链烯基、取代直链烯基、支链烯基、取代支链烯基、直链炔基、取代直链炔基、支链炔基、取代支链炔基、环烷基、取代环烷基、环烯基、取代环烯基、杂环基、取代杂环基、单不饱和杂环基、多不饱和杂环基、单取代多不饱和杂环基、多取代多不饱和杂环基、单取代单不饱和杂环基、多取代单不饱和杂环基、芳基、取代芳基、杂芳基和取代杂芳基，其中Y不同于肽或不存在。
• COMPOUNDS FOR THE INHIBITION OF ROTAMASES AND USE THEREOF
  申请人：KNOLLE Jochen

  公开号：US20110065760A1

  公开（公告）日：2011-03-17

  The present invention is related to a compound of the formula (I), (II), (III), (IV), (V): wherein Z 1 , Z 2 , Z 3 and Z 4 are each and independently selected from the group comprising C(O)—, —C(S)—, —C(O)—NR 10 —, —C(S)—NR 11 —, —C(N—CN)—NR 12 —, —S(O)—, —S(O 2 )—, —S(O)—NR 13 —, and S(O 2 )—NR 14 —, —O—, —S— or are each and individually absent; X is a spacer and is independently selected from the group comprising -M1-L1-K-L2-M2-, wherein Y. is selected from the group comprising alkyl, substituted alkyl, straight alkyl, substituted straight alkyl, branched alkyl, substituted branched alkyl, straight alkenyl, substituted straight alkenyl, branched alkenyl, substituted branched alkenyl, straight alkynyl, substituted straight alkynyl, branched alkynyl, substituted branched alkynyl, cycloalkyl, substituted cycloalkyl, cycloalkenyl, substituted cycloalkenyl, heterocyclyl, substituted heterocyclyl, mono-unsaturated heterocyclyl, poly-unsaturated heterocyclyl, mono-substituted poly-unsaturated heterocyclyl, poly-substituted poly-unsaturated heterocyclyl, mono-substituted mono-unsaturated heterocyclyl, poly-substituted mono-unsaturated heterocyclyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl, wherein Y is different from a peptide or is absent.

  本发明涉及一种式（I），（II），（III），（IV），（V）的化合物：其中Z1，Z2，Z3和Z4分别独立地选自包括C（O）—，—C（S）—，—C（O）—NR10—，—C（S）—NR11—，—C（N—CN）—NR12—，—S（O）—，—S（O2）—，—S（O）—NR13—和S（O2）—NR14—，—O—，—S—或各自缺席的基团；X是间隔基团，独立地选自包括-M1-L1-K-L2-M2-，其中Y选自包括烷基，取代烷基，直链烷基，取代直链烷基，支链烷基，取代支链烷基，直链烯基，取代直链烯基，支链烯基，取代支链烯基，直链炔基，取代直链炔基，支链炔基，取代支链炔基，环烷基，取代环烷基，环烯基，取代环烯基，杂环基，取代杂环基，单不饱和杂环基，多不饱和杂环基，单取代多不饱和杂环基，多取代多不饱和杂环基，单取代单不饱和杂环基，多取代单不饱和杂环基，芳基，取代芳基，杂芳基和取代杂芳基，其中Y不同于肽或不存在。
• New compounds for the inhibition of rotamases and use thereof
  申请人：Jerini AG

  公开号：EP2100876A2

  公开（公告）日：2009-09-16

  The present invention is related to a compound of the formula (I): wherein Z1, Z2, Z3 and Z4 are each and independently selected from the group comprising - C(O)-, -C(S)-, -C(O)-NR10-, -C(S)-NR11-, -C(N-CN)-NR12-, -S(O)-, -S(O2)-, -S(O)-NR13-, and -S(O2)-NR14-, -O-, -S- or are each and individually absent; X is a spacer and is independently selected from the group comprising -M1-L1-K-L2-M2-, wherein Y is selected from the group comprising alkyl, substituted alkyl, straight alkyl, substituted straight alkyl, branched alkyl, substituted branched alkyl, straight alkenyl, substituted straight alkenyl, branched alkenyl , substituted branched alkenyl, straight alkynyl, substituted straight alkynyl, branched alkynyl, substituted branched alkynyl, cycloalkyl, substituted cycloalkyl, cycloalkenyl, substituted cycloalkenyl, heterocyclyl, substituted heterocyclyl, mono-unsaturated heterocyclyl, poly-unsaturated heterocyclyl, mono-substituted poly-unsaturated heterocyclyl, poly-substituted poly-unsaturated heterocyclyl, mono-substituted mono-unsaturated heterocyclyl, poly-substituted mono-unsaturated heterocyclyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl, wherein Y is different from a peptide or is absent.

  本发明涉及一种式 (I) 的化合物： 其中 Z1、Z2、Z3 和 Z4 各自独立地选自包括 -C(O)-、-C(S)-、-C(O)-NR10-、-C(S)-NR11-、-C(N-CN)-NR12-、-S(O)-、-S(O2)-、-S(O)-NR13- 和 -S(O2)-NR14-、-O-、-S- 或各自独立地不存在的组；X 是间隔物，独立地选自包括-M1-L1-K-L2-M2-在内的组，其中 Y 选自包括烷基、取代烷基、直链烷基、取代直链烷基、支链烷基、取代支链烷基、直链烯基、取代直链烯基、支链烯基、取代支链烯基、直链炔基、取代直链炔基、支链炔基、取代支链炔基、环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、取代环烷基、环烷基、取代环烷基、环烯基、取代环烯基、杂环烷基、取代杂环烷基、单不饱和杂环烷基、多不饱和杂环烷基、单取代多不饱和杂环烷基、多取代的多不饱和杂环基、单取代的单不饱和杂环基、多取代的单不饱和杂环基、芳基、取代的芳基、杂芳基和取代的杂芳基，其中 Y 不同于肽或不存在。
• DAVIDKOV K.; SIMOV D., XIMIYA GETEROTSIKL. SOEDIN., 1981, HO 12, 180-181
  作者：DAVIDKOV K.、 SIMOV D.

  DOI：——

  日期：——
• SIMOV D.; DAVIDKOV K., XIMIYA GETEROTSIKL. SOEDIN., 1981, HO 5, 604-607
  作者：SIMOV D.、 DAVIDKOV K.

  DOI：——

  日期：——