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

• ChemBase编号: 194224
• 分子式: C15H18N2O6
• 平均质量: 322.31322
• 单一同位素质量: 322.11648631
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H18N2O6/c1-22-10-6-8-9(7-11(10)23-2)17-15(21)12(13(8)19)14(20)16-4-3-5-18/h6-7,18H,3-5H2,1-2H3,(H,16,20)(H2,17,19,21)
• InChIKey: VKZPLMVUWJOOMB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250134
• PubChem CID: 54682415

理论计算性质

• Acid pKa: 6.134302
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.18842
• LogD (pH = 7.4): -2.3748574
• Log P: -1.0979128
• 摩尔折射率: 84.0488 cm^3
• 极化性: 31.111708 Å^3
• 极化表面积: 117.12 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