4-hydroxy-6,7-dimethoxy-N-(3-methoxypropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194384
• 分子式: C16H20N2O6
• 平均质量: 336.3398
• 单一同位素质量: 336.13213637
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H20N2O6/c1-22-6-4-5-17-15(20)13-14(19)9-7-11(23-2)12(24-3)8-10(9)18-16(13)21/h7-8H,4-6H2,1-3H3,(H,17,20)(H2,18,19,21)
• InChIKey: CMIHLQOIRSFVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6,7-dimethoxy-N-(3-methoxypropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-6,7-dimethoxy-N-(3-methoxypropyl)-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164250294
• PubChem CID: 54682425

理论计算性质

• Acid pKa: 6.19416
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.53464836
• LogD (pH = 7.4): -1.6766503
• Log P: -0.45478633
• 摩尔折射率: 88.8 cm^3
• 极化性: 33.00639 Å^3
• 极化表面积: 106.12 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