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

• ChemBase编号: 194442
• 分子式: C23H24N2O7
• 平均质量: 440.44586
• 单一同位素质量: 440.15835112
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)Nc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H24N2O7/c1-4-5-10-32-23(29)13-6-8-14(9-7-13)24-21(27)19-20(26)15-11-17(30-2)18(31-3)12-16(15)25-22(19)28/h6-9,11-12H,4-5,10H2,1-3H3,(H,24,27)(H2,25,26,28)
• InChIKey: CRLYFAUTIKDGFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250352
• PubChem CID: 54682431

理论计算性质

• Acid pKa: 5.5508385
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6013913
• LogD (pH = 7.4): 1.0651257
• Log P: 2.877174
• 摩尔折射率: 120.3484 cm^3
• 极化性: 44.438282 Å^3
• 极化表面积: 123.19 Å^2
• 可自由旋转的化学键: 9
• 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