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

• ChemBase编号: 194113
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NC(C)C
• InChI: InChI=1S/C15H18N2O5/c1-7(2)16-14(19)12-13(18)8-5-10(21-3)11(22-4)6-9(8)17-15(12)20/h5-7H,1-4H3,(H,16,19)(H2,17,18,20)
• InChIKey: OIELNZAWGPHMFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250023
• PubChem CID: 54682413

理论计算性质

• Acid pKa: 6.191977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2253841
• LogD (pH = 7.4): -0.9182553
• Log P: 0.30561244
• 摩尔折射率: 82.0585 cm^3
• 极化性: 30.442055 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