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

• ChemBase编号: 194360
• 分子式: C15H16N2O5
• 平均质量: 304.29794
• 单一同位素质量: 304.10592162
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H16N2O5/c1-4-5-16-14(19)12-13(18)8-6-10(21-2)11(22-3)7-9(8)17-15(12)20/h4,6-7H,1,5H2,2-3H3,(H,16,19)(H2,17,18,20)
• InChIKey: SSUHMCAHUSIKDZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250270
• PubChem CID: 54682421

理论计算性质

• Acid pKa: 6.160777
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17783093
• LogD (pH = 7.4): -0.98907375
• Log P: 0.26347926
• 摩尔折射率: 82.0538 cm^3
• 极化性: 30.193792 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5
• 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