{[2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetyl]oxy}methyl 2,2-dimethylpropanoate

• ChemBase编号: 164900
• 分子式: C21H24ClNO4S
• 平均质量: 421.93756
• 单一同位素质量: 421.11145693
• SMILES: C1c2c(CCN1C(c1c(cccc1)Cl)C(=O)OCOC(=O)C(C)(C)C)scc2
• Canonical SMILES: O=C(C(c1ccccc1Cl)N1CCc2c(C1)ccs2)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C21H24ClNO4S/c1-21(2,3)20(25)27-13-26-19(24)18(15-6-4-5-7-16(15)22)23-10-8-17-14(12-23)9-11-28-17/h4-7,9,11,18H,8,10,12-13H2,1-3H3
• InChIKey: INRVZKBGROWZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetyl]oxy}methyl 2,2-dimethylpropanoate
• IUPAC传统名: {[2-(2-chlorophenyl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetyl]oxy}methyl 2,2-dimethylpropanoate
• 别名: rac Clopidogrel [(tert-Butylcarbonyl)oxy]methyl Ester

登记号

• PubChem SID: 162259034
• PubChem CID: 71314946

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.560029
• LogD (pH = 7.4): 5.69048
• Log P: 5.692425
• 摩尔折射率: 108.8827 cm^3
• 极化性: 42.981358 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - C587200

Clopidogrel (C587250) derivative.