7-chloro-4-({2-[(2,3-dihydroxypropoxy)carbonyl](2H4)phenyl}amino)quinolin-1-ium-1-olate

• ChemBase编号: 169638
• 分子式: C19H17ClN2O5
• 平均质量: 388.80168
• 单一同位素质量: 388.08259933
• SMILES: c1cccc(c1Nc1cc[n+](c2c1ccc(c2)Cl)[O-])C(=O)OCC(CO)O
• Canonical SMILES: OCC(COC(=O)c1ccccc1Nc1cc[n+](c2c1ccc(c2)Cl)[O-])O
• InChI: InChI=1S/C19H17ClN2O5/c20-12-5-6-14-17(7-8-22(26)18(14)9-12)21-16-4-2-1-3-15(16)19(25)27-11-13(24)10-23/h1-9,13,21,23-24H,10-11H2
• InChIKey: QSIBSYLVSFILGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-({2-[(2,3-dihydroxypropoxy)carbonyl](^2H₄)phenyl}amino)quinolin-1-ium-1-olate
• IUPAC传统名: 7-chloro-4-({2-[(2,3-dihydroxypropoxy)carbonyl](^2H₄)phenyl}amino)quinolin-1-ium-1-olate
• 别名: 2-[(7-Chloro-1-oxido-4-quinolinyl)amino]benzoic Acid-d4; N-(7-Chloro-1-oxido-4-quinolyl)anthranilic Acid-d4; Glafenine-d4 N-Oxide

登记号

• PubChem SID: 162263770
• PubChem CID: 71317076

理论计算性质

• Acid pKa: 13.614264
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.058848
• LogD (pH = 7.4): 3.058891
• Log P: 3.0588918
• 摩尔折射率: 101.4579 cm^3
• 极化性: 39.393017 Å^3
• 极化表面积: 104.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - G406512

Labelled Glafenine N-Oxide, a major metabolite of Glafenine (G406500).

参考文献

• Wen, B. et al.: Drug Metab. Dispos., 1511 (2011)