2-[2-chloro(2H4)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetamide

• ChemBase编号: 164901
• 分子式: C15H15ClN2OS
• 平均质量: 306.8104
• 单一同位素质量: 306.05936179
• SMILES: c1csc2c1CN(CC2)C(c1c(cccc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H15ClN2OS/c16-12-4-2-1-3-11(12)14(15(17)19)18-7-5-13-10(9-18)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H2,17,19)
• InChIKey: SRKXAUBVRPEIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro(^2H₄)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetamide
• IUPAC传统名: 2-[2-chloro(^2H₄)phenyl]-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetamide
• 别名: (+/-)-rac-2-(2-Chlorophenyl-d4)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide; α-(2-Chlorophenyl)-6,7-dihydro-thieno[3,2-c]pyridine-5(4H)-acetamide; Clopidogrel Amide-d4

登记号

• PubChem SID: 162259035
• PubChem CID: 45038658

理论计算性质

• Acid pKa: 14.721698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6168535
• LogD (pH = 7.4): 3.068667
• Log P: 3.0789273
• 摩尔折射率: 81.9801 cm^3
• 极化性: 31.591759 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C587227

An isotope intermediate in the synthesis of the metabolite of the drug Clopidogrel.

参考文献

• Gurbel, P., et al.: Pharmacol. Res., 40, 107 (1999)
• Venkatesan, A., et al.: J. Med. Chem., 49, 4623 (1999)