4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(propan-2-yloxy)propyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194397
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCOC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C18H24N2O6/c1-10(2)26-7-5-6-19-17(22)15-16(21)11-8-13(24-3)14(25-4)9-12(11)20-18(15)23/h8-10H,5-7H2,1-4H3,(H,19,22)(H2,20,21,23)
• InChIKey: QNENCVODIUJNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(propan-2-yloxy)propyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-isopropoxypropyl)-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164250307
• PubChem CID: 54682426

理论计算性质

• Acid pKa: 6.088944
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.21919031
• LogD (pH = 7.4): -1.0002165
• Log P: 0.31859666
• 摩尔折射率: 97.9674 cm^3
• 极化性: 36.66394 Å^3
• 极化表面积: 106.12 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