[5-(2-二甲基氨基乙基)-2-(4-甲氧基苯基)-4-氧代-2,3-二氢-1,5-苯并硫氮杂卓-3-基]乙酸酯
[CAS# 34933-06-7]

基本信息

• 产品名称: [5-(2-二甲基氨基乙基)-2-(4-甲氧基苯基)-4-氧代-2,3-二氢-1,5-苯并硫氮杂卓-3-基]乙酸酯
• 英文名: [5-(2-Dimethylaminoethyl)-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydro-1,5-Benzothiazepin-3-Yl] Acetate
• 别名: Acetic Acid [5-(2-Dimethylaminoethyl)-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydro-1,5-Benzothiazepin-3-Yl] Ester; Acetic Acid [5-(2-Dimethylaminoethyl)-4-Keto-2-(4-Methoxyphenyl)-2,3-Dihydro-1,5-Benzothiazepin-3-Yl] Ester; [5-(2-Dimethylaminoethyl)-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydro-1,5-Benzothiazepin-3-Yl] Ethanoate
• 分子式: C₂₂H₂₆N₂O₄S
• 分子量: 414.52
• CAS 登录号: 34933-06-7
• EINECS 登录号: 252-295-2
• 分子行输入简码 SMILES: C1=CC(=CC=C1C3C(C(N(CCN(C)C)C2=CC=CC=C2S3)=O)OC(C)=O)OC
• 国际化学标识码 InChI: 1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
• 国际化学标识检索码 InChIKey: HSUGRBWQSSZJOP-UHFFFAOYSA-N

物理化学性质

• 密度: 1.265g/cm³ （计算值）
• 沸点: 594.375°C at 760 mmHg （计算值）
• 闪点: 313.267°C （计算值）

参考文献

• (1): Anneli Nordqvist, Jonas Nilsson, Tuulikki Lindmark, Alf Eriksson, Per Garberg, Mats Kihlén . A General Model for Prediction of Caco-2 Cell Permeability, QSAR Comb. Sci. 2004, 23(5), 303-31046 compounds and their Observed logPapp values have been given in paper. "L-alanine" was retrieved as "Alanine", "AZT" as "Zidovudine", "L-Dopa" as "Levodopa" and "Methyl scopolamine" as "N-Methyl scopolamine" from ChemIDplus.
• (2): Manfred Kansy, Frank Senner, and Klaus Gubernator. Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes, J. Med. Chem., 1998, 41(7), 1007-101025 compounds and their % Absorption values (humans) are given in the paper. These have been provided here.
• (3): David E. Clark. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption, J. Pharm. Sci. 1999, 88 (8), 807-8143 tables with %FA values are given in this paper. One is from Palm et. al. (20 compounds, available on this web-page). Other is from Wessel et. al. (86 compounds, available on this web-page). The third dataset is from Kansy et. al. and is made available here. A total of 24 drugs and their oral drug absorption in humans (FA) values taken from the 3rd table given in the paper. Compound "acetylsalicylic acid" was retrieved as "aspirin" from ChemIDplus.
• (4): Oleg A. Raevsky, Klaus-J. Schaper, Per Artursson, James W. McFarland. A Novel Approach for Prediction of Intestinal Absorption of Drugs in Humans based on Hydrogen Bond Descriptors and Structural Similarity, Quant. Struct.-Act. Relat. 2002, 20(5-6), 402-413.