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

• ChemBase编号: 194440
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H17N3O5/c1-25-13-7-11-12(8-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-3-5-19-6-4-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24)
• InChIKey: WMJGTZQTPKGMQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250350
• PubChem CID: 54682430

理论计算性质

• Acid pKa: 6.074469
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.18689233
• LogD (pH = 7.4): -1.3424658
• Log P: -0.2926651
• 摩尔折射率: 95.3468 cm^3
• 极化性: 35.44023 Å^3
• 极化表面积: 109.78 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