4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]butanoic acid

• ChemBase编号: 255912
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: N1c2c(cc(cc2)OCCCC(=O)O)CCC1=O
• Canonical SMILES: OC(=O)CCCOc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C13H15NO4/c15-12-6-3-9-8-10(4-5-11(9)14-12)18-7-1-2-13(16)17/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)
• InChIKey: LHSYLPPPCKSEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]butanoic acid
• IUPAC传统名: 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoic acid
• 别名: 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]butanoic acid

登记号

• MDL号: MFCD09814610
• PubChem SID: 164311822
• PubChem CID: 12819271

理论计算性质

• Acid pKa: 3.9610703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18428692
• LogD (pH = 7.4): -1.8183669
• Log P: 1.3626049
• 摩尔折射率: 66.1881 cm^3
• 极化性: 24.920893 Å^3
• 极化表面积: 75.63 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

• 疏水性(logP): 1.348

产品相关信息

• 纯度: 95%