methyl 2-(4-hydroxy-2-oxo-1-pentyl-1,2-dihydroquinoline-3-amido)benzoate

• ChemBase编号: 181178
• 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)CCCCC)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: CCCCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(c2c1cccc2)O
• InChI: InChI=1S/C23H24N2O5/c1-3-4-9-14-25-18-13-8-6-11-16(18)20(26)19(22(25)28)21(27)24-17-12-7-5-10-15(17)23(29)30-2/h5-8,10-13,26H,3-4,9,14H2,1-2H3,(H,24,27)
• InChIKey: QDCPWUUQPLGLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-hydroxy-2-oxo-1-pentyl-1,2-dihydroquinoline-3-amido)benzoate
• IUPAC传统名: methyl 2-(4-hydroxy-2-oxo-1-pentylquinoline-3-amido)benzoate

登记号

• PubChem SID: 164237088
• PubChem CID: 54693781

理论计算性质

• Acid pKa: 5.9235897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.01244
• LogD (pH = 7.4): 2.6793096
• Log P: 4.151151
• 摩尔折射率: 115.1389 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: 8
• 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