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

• ChemBase编号: 194515
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C14H16N2O5/c1-4-15-13(18)11-12(17)7-5-9(20-2)10(21-3)6-8(7)16-14(11)19/h5-6H,4H2,1-3H3,(H,15,18)(H2,16,17,19)
• InChIKey: ADVAHSXDBONCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250425
• PubChem CID: 54682437

理论计算性质

• Acid pKa: 6.1288786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2024919
• LogD (pH = 7.4): -1.3929055
• Log P: -0.11096259
• 摩尔折射率: 77.6397 cm^3
• 极化性: 28.613611 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 4
• 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