propyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-amido)benzoate

• ChemBase编号: 194380
• 分子式: C22H22N2O7
• 平均质量: 426.41928
• 单一同位素质量: 426.14270105
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H22N2O7/c1-4-9-31-22(28)12-5-7-13(8-6-12)23-20(26)18-19(25)14-10-16(29-2)17(30-3)11-15(14)24-21(18)27/h5-8,10-11H,4,9H2,1-3H3,(H,23,26)(H2,24,25,27)
• InChIKey: JUJUXFNLVHSWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-amido)benzoate
• IUPAC传统名: propyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-amido)benzoate

登记号

• PubChem SID: 164250290
• PubChem CID: 54682423

理论计算性质

• Acid pKa: 5.550839
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.156823
• LogD (pH = 7.4): 0.62055737
• Log P: 2.4326053
• 摩尔折射率: 115.7474 cm^3
• 极化性: 42.60645 Å^3
• 极化表面积: 123.19 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