N-butyl-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194263
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H20N2O5/c1-4-5-6-17-15(20)13-14(19)9-7-11(22-2)12(23-3)8-10(9)18-16(13)21/h7-8H,4-6H2,1-3H3,(H,17,20)(H2,18,19,21)
• InChIKey: XBFOLKYRFDFAEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250173
• PubChem CID: 54682418

理论计算性质

• Acid pKa: 6.2550507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.78591365
• LogD (pH = 7.4): -0.3099802
• Log P: 0.85612845
• 摩尔折射率: 86.7647 cm^3
• 极化性: 32.27225 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6
• 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