2-Phenyloxane-4-carbonitrile | 1359858-75-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 英文名称: 2-Phenyloxane-4-carbonitrile
• CAS: 1359858-75-5
• 化学式: C₁₂H₁₃NO
• 分子量: 187.241
• InChiKey: TZECVQGDNXTJEI-UHFFFAOYSA-N

物化性质

• 沸点：
  348.9±42.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-Phenyloxane-4-carbonitrile 在 sodium methylate 、 水 作用下， 以 甲醇 为溶剂， 生成 2-Phenyltetrahydro-2H-pyran-4-carboxylic acid
  参考文献：
  名称：

  Identification of a novel and orally available benzimidazole derivative as an NPY Y5 receptor antagonist with in vivo efficacy

  摘要：

  Optimization of lead compound 2 is described, mainly focusing on modification at the C-2 position of the benzimidazole core. Replacement of the phenyl linker of 2 with saturated rings resulted in identification of compound 8b which combines high Y5 receptor binding affinity with a good ADME profile leading to in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.025
• 作为产物：
  描述：

  2-苯基四氢-2H-吡喃-4-醇 在 四丁基碘化铵 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-Phenyloxane-4-carbonitrile
  参考文献：
  名称：

  Identification of a novel and orally available benzimidazole derivative as an NPY Y5 receptor antagonist with in vivo efficacy

  摘要：

  Optimization of lead compound 2 is described, mainly focusing on modification at the C-2 position of the benzimidazole core. Replacement of the phenyl linker of 2 with saturated rings resulted in identification of compound 8b which combines high Y5 receptor binding affinity with a good ADME profile leading to in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.025

文献信息

• [EN] SUBSTITUTED OXADIAZOLE ANALOGS AS CALCIUM CHANNEL ANTAGONISTS<br/>[FR] ANALOGUES D'OXADIAZOLE SUBSTITUÉ COMME ANTAGONISTES DES CANAUX CALCIQUES
  申请人：PFIZER PROD INC

  公开号：WO2008117148A1

  公开（公告）日：2008-10-02

  [EN] This invention relates to novel compounds of formula (I) (I) wherein R1, R2, R3, R4, R5, G1, G2, Y, n, and Ar1 are as defined in the specification, pharmaceutical compositions containing said compounds useful as calcium channel antagonists, and to methods of causing vasodilation of treating a disease selected from hypertension, congestive heart failure, stroke, ischaemic heart disease, and angina pectoris and of reducing myocardial tissue damage (e.g., substantially preventing tissue damage, inducing tissue protection) during surgery (e.g., coronary artery bypass grafting (CABG) surgeries, vascular surgeries, percutaneous transluminal coronary angioplasty (PTCA) or any percutaneous transluminal coronary intervention (PTCI), organ transplantation, or other non-cardiac surgeries), chronic pain, inflammatory pain, neuropathic pain, visceral pain, nociceptive pain, multiple sclerosis, neurodegenerative disorder, irritable bowel syndrome, osteoarthritis, rheumatoid arthritis, neuropathological disorders, functional bowel disorders, inflammatory bowel diseases, pain associated with dysmenorrhea, pelvic pain, cystitis, pancreatitis, migraine, cluster and tension headaches, diabetic neuropathy, sciatica, fibromyalgia and causalgia.
  [FR] Cette invention porte sur de nouveaux composés de formule (I) (I) où R1, R2, R3, R4, R5, G1, G2, Y, n et Ar1 sont tels que définis dans la description, sur des compositions pharmaceutiques contenant lesdits composés, utiles comme antagonistes des canaux calciques, et sur des procédés pour provoquer une vasodilatation de traitement d'une maladie choisie parmi l'hypertension, l'insuffisance cardiaque congestive, l'attaque, la cardiopathie ischémique et l'angine de poitrine, et de réduction d'un endommagement du tissu myocardique (par exemple de prévention substantielle d'un endommagement du tissu, d'induction d'une protection du tissu) pendant une chirurgie (par exemple chirurgies de pontage aorto-coronaire (CABG), chirurgies vasculaires, angioplastie coronaire transluminale percutanée (PTCA) ou toute intervention coronaire transluminale percutanée (PTCI), transplantation d'organes ou autres chirurgies non cardiaques), la douleur chronique, la douleur inflammatoire, la douleur névropathique, la douleur viscérale, la douleur nociceptive, la sclérose en plaques, le trouble neurodégénératif, le côlon irritable, l'ostéoarthrite, l'arthrite rhumatoïde, les troubles neuropathologiques, les troubles fonctionnels de l'intestin, les maladies inflammatoires de l'intestin, la douleur associée à la dysménorrhée, la douleur pelvienne, le cystite, la pancréatite, la migraine, la céphalée vasculaire de Horton et la céphalée par tension nerveuse, la neuropathie diabétique, la sciatique, la fibromyalgie et la causalgie.
• Identification of a novel and orally available benzimidazole derivative as an NPY Y5 receptor antagonist with in vivo efficacy
  作者：Yuusuke Tamura、Naoki Omori、Naoki Kouyama、Yuji Nishiura、Kyouhei Hayashi、Kana Watanabe、Yukari Tanaka、Takeshi Chiba、Hideo Yukioka、Hiroki Sato、Takayuki Okuno

  DOI：10.1016/j.bmcl.2012.09.025

  日期：2012.11

  Optimization of lead compound 2 is described, mainly focusing on modification at the C-2 position of the benzimidazole core. Replacement of the phenyl linker of 2 with saturated rings resulted in identification of compound 8b which combines high Y5 receptor binding affinity with a good ADME profile leading to in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.