4-hydroxy-3-[2-hydroxy-3-oxo-1-(2H5)phenylbutyl]-2H-chromen-2-one

• ChemBase编号: 171462
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1cccc2c1oc(=O)c(c2O)C(C(C(=O)C)O)c1ccccc1
• Canonical SMILES: CC(=O)C(C(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O
• InChI: InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3
• InChIKey: BPZSPAZBZFZZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[2-hydroxy-3-oxo-1-(^2H₅)phenylbutyl]-2H-chromen-2-one
• IUPAC传统名: 4-hydroxy-3-[2-hydroxy-3-oxo-1-(^2H₅)phenylbutyl]chromen-2-one
• 别名: 4-Hydroxy-3-[2-hydroxy-3-oxo-1-(phenyl-d5)butyl]-2H-1-benzopryan-2-one; 10-Hydroxy Warfarin-d5(Mixture of Diastereomers)

登记号

• PubChem SID: 164227372
• PubChem CID: 71749424

理论计算性质

• Acid pKa: 6.231901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8778511
• LogD (pH = 7.4): 0.76433253
• Log P: 1.9515952
• 摩尔折射率: 88.2753 cm^3
• 极化性: 33.990425 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H996162

A major labelled metabolite of Warfarin (W498500).

参考文献

• Guo, Y., et al.: Nat. Biotechnol., 24, 531 (2006)
• Herman, D., et al.: Eur. J. Clin. Pharmacol., 62, 291 (2006)
• Zielinska, A., et al.: J. Pharmacol. Exp. Ther., 324, 139 (2006)