methyl 2-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinoline-3-amido]benzoate

• ChemBase编号: 184531
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CCC(C)C)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2n(c1=O)CCC(C)C
• InChI: InChI=1S/C23H24N2O5/c1-14(2)12-13-25-18-11-7-5-9-16(18)20(26)19(22(25)28)21(27)24-17-10-6-4-8-15(17)23(29)30-3/h4-11,14,26H,12-13H2,1-3H3,(H,24,27)
• InChIKey: YXEIGYSPKLZFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinoline-3-amido]benzoate
• IUPAC传统名: methyl 2-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-amido]benzoate

登记号

• PubChem SID: 164240441
• PubChem CID: 54687752

理论计算性质

• Acid pKa: 5.923565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.854884
• LogD (pH = 7.4): 2.521737
• Log P: 3.9936016
• 摩尔折射率: 115.0865 cm^3
• 极化性: 43.034576 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds