4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butoxy}benzoic acid

• ChemBase编号: 124023
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: N1c2cc(ccc2CCC1=O)OCCCCOc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCc2c(N1)cc(cc2)OCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO5/c22-19-10-6-14-3-9-17(13-18(14)21-19)26-12-2-1-11-25-16-7-4-15(5-8-16)20(23)24/h3-5,7-9,13H,1-2,6,10-12H2,(H,21,22)(H,23,24)
• InChIKey: AOIBBXMLOIRGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butoxy}benzoic acid
• IUPAC传统名: 4-{4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butoxy}benzoic acid
• 别名: 4-(4-((2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy)butoxy)benzoic acid

登记号

• PubChem SID: 162218376
• PubChem CID: 49651943

理论计算性质

• Acid pKa: 4.3624926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0716095
• LogD (pH = 7.4): 0.32127282
• Log P: 3.2379024
• 摩尔折射率: 97.9675 cm^3
• 极化性: 36.9755 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true