(3-Ethyl-phenyl)-isobutyl-amine | 537041-64-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (3-Ethyl-phenyl)-isobutyl-amine
• 英文别名: 3-ethyl-N-(2-methylpropyl)aniline
• CAS: 537041-64-8
• 化学式: C₁₂H₁₉N
• mdl: MFCD11146666
• 分子量: 177.29
• InChiKey: ZKNKOYMIMINUBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-硝基苯磺酰氯 、 (3-Ethyl-phenyl)-isobutyl-amine 以 异丙醇 为溶剂， 生成 N-(3-Ethyl-phenyl)-N-isobutyl-3-nitro-benzenesulfonamide
  参考文献：
  名称：

  摘要：

  The kinetics of the reactions of benzene-substituted N-isobutylanilines 1a-h with 3-nitrobenzenesulfonyl chloride in propan-2-ol was studied at 298 K. To analyze the reactivities of compounds 1a-h in the arylsulfonylation reactions and substantiate the possible mechanism of these reactions, the geometric, electronic, and energy characteristics of the reagents and a series of model compounds were calculated by the semiempirical quantum-chemical AM1 and PM3 methods. The rate of arylsulfonylation of N-isobutylaniline and its derivatives increases directly proportional to the contributions of the s and p(z) orbitals of the N atoms to HOMO of amine and of the S atoms to LUMO of sulfonyl chloride. The coefficients of these AOs can be considered as the reactivity indices of the reagents used for arylsulfonylation of substituted N-isobutylanilines with aromatic sulfonyl chlorides. It was proposed that the reaction under study is orbital-controlled.

  DOI：

  10.1023/a:1022158612929

文献信息

• SULFONAMIDE COMPOUNDS AND THEIR USE IN THE MODULATION RETINOID-RELATED ORPHAN RECEPTOR
  申请人：Glaxo Group Limited

  公开号：US20140243362A1

  公开（公告）日：2014-08-28

  The present invention is directed to novel retinoid-related orphan receptor gamma (RORγ) modulators of formula (I), processes for their preparation, pharmaceutical compositions containing these modulators, and their use in the treatment of inflammatory, metabolic and autoimmune diseases mediated by RORγ wherein R 1 to R 7 are as defined in claim 35.

  本发明涉及一种新型的与视黄醇相关孤儿受体γ（RORγ）调节剂，其化学式为（I），以及用于制备这些调节剂的方法，含有这些调节剂的药物组合物，以及它们在治疗由RORγ介导的炎症、代谢和自身免疫疾病中的应用，其中R1至R7如权利要求35所定义。
• [EN] SULFONAMIDE COMPOUNDS AND THEIR USE IN THE MODULATION RETINOID - RELATED ORPHAN RECEPTOR<br/>[FR] COMPOSÉS DE SULFONAMIDE ET LEUR UTILISATION DANS LA MODULATION DU RÉCEPTEUR ORPHELIN APPARENTÉ AU RÉCEPTEUR DES RÉTINOÏDES
  申请人：GLAXO GROUP LTD

  公开号：WO2013045431A1

  公开（公告）日：2013-04-04

  The present invention is directed to novel retinoid-related orphan receptor gamma (RORy) modulators of formula (I), processes for their preparation, pharmaceutical compositions containing these modulators, and their use in the treatment of inflammatory, metabolic and autoimmune diseases mediated by RORy wherein R1 to R7 are as defined in claim 1.

  本发明涉及一种新型的与视黄醇相关孤儿受体γ（RORγ）调节剂，其化学式为（I），以及制备这些调节剂的方法、含有这些调节剂的药物组合物，以及它们在治疗由RORγ介导的炎症性、代谢性和自身免疫性疾病中的应用，其中R1至R7如权利要求1所定义。
• Novel compounds
  申请人：Glaxo Group Limited

  公开号：US20170081278A1

  公开（公告）日：2017-03-23

  The present invention is directed to novel retinoid-related orphan receptor gamma (RORγ) modulators, processes for their preparation, pharmaceutical compositions containing these modulators, and their use in the treatment of inflammatory, metabolic and autoimmune diseases mediated by RORγ.
• US9150508B2
  申请人：——

  公开号：US9150508B2

  公开（公告）日：2015-10-06
• US9540318B2
  申请人：——

  公开号：US9540318B2

  公开（公告）日：2017-01-10