methyl 2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetate

• ChemBase编号: 166212
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1cc(cc2c1[nH]cc2CC(=O)OC)C[C@H]1COC(=O)N1
• Canonical SMILES: COC(=O)Cc1c[nH]c2c1cc(C[C@H]1COC(=O)N1)cc2
• InChI: InChI=1S/C15H16N2O4/c1-20-14(18)6-10-7-16-13-3-2-9(5-12(10)13)4-11-8-21-15(19)17-11/h2-3,5,7,11,16H,4,6,8H2,1H3,(H,17,19)/t11-/m0/s1
• InChIKey: BUDPNDIDYKPISP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetate
• 别名: 5-[[(4S)-2-Oxo-4-oxazolidinyl]methyl]-1H-indole-3-acetic Acid Methyl Ester; 3-Des[2-(Dimethylamino)ethyl] Zolmitriptan 3-Acetic Acid Methyl Ester

登记号

• PubChem SID: 162260345
• PubChem CID: 71315625

理论计算性质

• Acid pKa: 12.734444
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5964596
• LogD (pH = 7.4): 1.5964578
• Log P: 1.5964596
• 摩尔折射率: 75.2182 cm^3
• 极化性: 30.357973 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform/Methanol Solution
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - D289080

The indole acetic acid metabolite of Zolmitriptan (Z639000) formed by human hepatocytes.

参考文献

• Wild, M.J. et al.: Xenobiotica, 29, 847 (1999)