4-hexylbenzamide

• 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: 4-hexylbenzamide
• 化学式: C₁₃H₁₉NO
• 分子量: 205.3
• InChiKey: WKQXYRWCTGMWCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  43.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-hexylbenzamide 在 氯化亚砜 作用下， 以100%的产率得到4-正己基苯甲腈
  参考文献：
  名称：

  Potentiation of the fosmidomycin analogue FR 900098 with substituted 2-oxazolines against Francisella novicida

  摘要：

  对33种化合物进行了筛选，以增强抗生素FR 900098对弗朗西斯菌属代表性菌株新弗朗西斯菌属的作用。

  DOI：

  10.1039/c6md00365f
• 作为产物：
  描述：

  4-己基苯甲酰氯 在 ammonium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以92%的产率得到4-hexylbenzamide
  参考文献：
  名称：

  Potentiation of the fosmidomycin analogue FR 900098 with substituted 2-oxazolines against Francisella novicida

  摘要：

  对33种化合物进行了筛选，以增强抗生素FR 900098对弗朗西斯菌属代表性菌株新弗朗西斯菌属的作用。

  DOI：

  10.1039/c6md00365f

文献信息

• PHENYLPROPIONIC ACID DERIVATIVE AND USE THEREOF
  申请人：MORITA Kohei

  公开号：US20100093819A1

  公开（公告）日：2010-04-15

  A compound represented by the following general formula (1) or a salt thereof, which has superior inhibitory activity against type 4 PLA 2 , and thus has prostaglandin and/or leucotriene production suppressing action [X represents a halogen atom, an alkyl group which may be substituted, or the like, Y represents hydrogen atom or an alkyl group which may be substituted, and Z represents hydrogen atom or an alkyl group which may be substituted].

  由以下一般式（1）表示的化合物或其盐，具有优越的抑制对4型PLA2的活性，因此具有前列腺素和/或白三烯产生抑制作用【X代表卤素原子、可能被取代的烷基或类似物，Y代表氢原子或可能被取代的烷基，Z代表氢原子或可能被取代的烷基】。
• Amidation via ligand-free direct oxidative C(sp3)-H/NH coupling with Cu-CPO-27 metal-organic framework as a recyclable heterogeneous catalyst
  作者：Thanh T. Hoang、Hanh T.H. Nguyen、Tien T. Le、Dung T. Le、Thanh Truong、Nam T.S. Phan

  DOI：10.1016/j.tet.2016.10.059

  日期：2016.12

  A copper-based metal-organic framework Cu-CPO-27 was synthesized, and used as a recyclable catalyst for the amidation of unactivated alkanes by benzamides via direct oxidative C(sp3)-H/NH coupling under ligand-free conditions. Using a catalytic amount of the Cu-CPO-27 for the transformation, high yields of N-cyclohexyl benzamides were achieved. The Cu-CPO-27 was more catalytically active than other

  合成了铜基金属有机骨架Cu-CPO-27，并用作可再循环的催化剂，用于在无配体条件下通过直接氧化C（sp 3）-H / N H偶联作用使苯甲酰胺酰胺化未活化的烷烃。使用催化量的Cu-CPO-27进行转化，获得了高产率的N-环己基苯甲酰胺。Cu-CPO-27比其他Cu-MOF更具催化活性，例如Cu 3（BTC）2，Cu（BDC），Cu（EDB），Cu 2（BPDC）2（BPY），Cu 2（BDC）2（DABCO）和Cu 2（EDB）2（BPY）。与包括Cu（OAc）2，CuCl 2，CuBr，CuI，CuCl，Cu（NO 3）2和CuSO 4的几种铜基盐相比，Cu-CPO-27也表现出优势。Cu-CPO-27催化剂可重复使用多次进行酰胺化转化，而其催化活性并未明显降低。据我们所知，苯甲酰胺通过直接氧化的C（sp 3）-H / N H偶合反应对未活化的烷烃进行酰胺化反应以前并未在非均相催化条件下进行。
• Small Molecule Inhibitors Selective For Polo-Like Kinase Proteins
  申请人：University of South Carolina

  公开号：US20170283445A1

  公开（公告）日：2017-10-05

  Disclosed are small molecule PLK inhibitors that can target the polo box domain (PBD). Inhibitors can have an atomic mass of about 1000 Da or less and a general structure of For instance, the inhibitors can include an alkyl benzamido benzoic acid core structure.

  揭示了可以靶向波洛盒结构域（PBD）的小分子PLK抑制剂。抑制剂的原子质量约为1000 Da或更低，一般结构如下：例如，抑制剂可以包括烷基苯甲酰苯甲酸核心结构。
• Investigation of Iminosulfuranes as Novel Transdermal Penetration Enhancers: Enhancement Activity and Cytotoxicity
  作者：Yifan Song、Chunhong Xiao、Richard Mendelsohn、Tao Zheng、Lucjan Strekowski、Bozena Michniak

  DOI：10.1007/s11095-005-7416-4

  日期：2005.11

  Very few chemical enhancers for transdermal drug delivery have been approved for clinical use due to irritancy and toxicity concerns. Novel chemical enhancers (iminosulfuranes) were synthesized and studied for their activity and toxicity. Skin was treated with 0.4 M 1–5 for 1 h before hydrocortisone was applied. Samples were taken over 24 h and analyzed by high-performance liquid chromatography. Dermal fibroblasts and epidermal keratinocytes were treated with 0–1.2 M 1–5 for 24 h and cytotoxicity assay [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT)] was performed. Furthermore, enhancement activity of 0–0.4 M 2 was studied. Partition coefficient of the model drugs into stratum corneum (SC) was measured and confocal Raman microscopy was used to study the penetration process and possible mechanisms of action of the enhancers. Quantitative structure–activity relationship (QSAR) was analyzed to study the contribution of different intramolecular descriptors to enhancement activity. Iminosulfurane 2 showed the highest enhancement activity. All compounds below 0.2 M were safe to skin cells, and 2 was effective at the concentration of 0.1 and 0.2 M. Mechanisms of action of 2 may include increasing partition coefficient of the model drug into SC and interaction between the enhancer and lipids and protein in the SC. QSAR study indicated contribution of several factors to activity: partition coefficient, hydrogen-bond acceptor, and optimal molecular size. Enhancement activity of 2 was achieved without any cytotoxicity.

  由于刺激性和毒性问题，很少有用于透皮给药的化学增强剂被批准用于临床。合成了新型化学增强剂（亚氨基硫醚）并研究了其活性和毒性。在使用氢化可的松之前，用 0.4 M 1–5 处理皮肤 1 小时。 24 小时内采集样品并通过高效液相色谱进行分析。真皮成纤维细胞和表皮角质形成细胞用 0–1.2 M 1–5 处理 24 小时，并进行细胞毒性测定 [3-(4,5-二甲基噻唑-2-基)-2,5-二苯基溴化四唑 (MTT)]。此外，还研究了 0–0.4 M 2 的增强活性。测量模型药物在角质层（SC）中的分配系数，并使用共焦拉曼显微镜研究增强剂的渗透过程和可能的作用机制。分析定量结构-活性关系（QSAR）以研究不同分子内描述符对增强活性的贡献。亚氨基硫醚2表现出最高的增强活性。所有低于 0.2 M 的化合物对皮肤细胞都是安全的，2 在 0.1 和 0.2 M 浓度下有效。2 的作用机制可能包括增加模型药物在 SC 中的分配系数以及增强剂与 SC 中脂质和蛋白质之间的相互作用。 SC。 QSAR 研究表明几个因素对活性的贡献：分配系数、氢键受体和最佳分子大小。实现了2的增强活性，且没有任何细胞毒性。
• Small Molecule Inhibitors Selective for Polo-Like Kinase Proteins
  申请人：UNIVERSITY OF SOUTH CAROLINA

  公开号：US20200399297A1

  公开（公告）日：2020-12-24

  Disclosed are small molecule PLK inhibitors that can target the polo box domain (PBD). Inhibitors can have an atomic mass of about 1000 Da or less and a general structure of For instance, the inhibitors can include an alkyl benzamido benzoic acid core structure.