帕非洛尔
[CAS# 75949-61-0]

基本信息

• 产品名称: 帕非洛尔
• 英文名: Pafenolol
• 别名: 1-[2-[4-[2-Hydroxy-3-(Isopropylamino)Propoxy]Phenyl]Ethyl]-3-Isopropyl-Urea; 1-[2-[4-[2-Hydroxy-3-(Isopropylamino)Propoxy]Phenyl]Ethyl]-3-Isopropylurea; 1-[2-[4-[2-Hydroxy-3-(Propan-2-Ylamino)Propoxy]Phenyl]Ethyl]-3-Propan-2-Yl-Urea
• 分子式: C₁₈H₃₁N₃O₃
• 分子量: 337.46
• CAS 登录号: 75949-61-0
• 分子行输入简码 SMILES: C1=CC(=CC=C1OCC(CNC(C)C)O)CCNC(NC(C)C)=O
• 国际化学标识码 InChI: 1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)
• 国际化学标识检索码 InChIKey: PKWZWSXSCKVUJB-UHFFFAOYSA-N

物理化学性质

• 密度: 1.064g/cm³ （计算值）
• 沸点: 551.324°C at 760 mmHg （计算值）
• 闪点: 287.231°C （计算值）

参考文献

• (1): Gilles Klopman, Liliana R. Stefan and Roustem D. Saiakhov. ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans, Eur. J. Pharm. Sci. 2002, 17 (4-5), 253-263A total of 50 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. "Flucloxacillin" was retrieved as "Floxacillin" from ChemIDplus. "Azimilide" had to be drawn as structure was not available for download from ChemIDplus (though it was depicted there).
• (2): Zhao YH, Abraham MH, Le J, Hersey A, Luscombe CN, Beck G, Sherborne B, and Cooper I. Rate-limited Steps of Human Oral Absorption and QSAR Studies, Pharm Res., 2002, 19(10), 1446-57