N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194475
• 分子式: C20H18N2O7
• 平均质量: 398.36612
• 单一同位素质量: 398.11140093
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O7/c1-26-14-6-11-12(7-15(14)27-2)22-20(25)17(18(11)23)19(24)21-8-10-3-4-13-16(5-10)29-9-28-13/h3-7H,8-9H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: RVQZLZBKJDOZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164250385
• PubChem CID: 54682434

理论计算性质

• Acid pKa: 5.878487
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.72842646
• LogD (pH = 7.4): -0.63359606
• Log P: 0.87993604
• 摩尔折射率: 103.2706 cm^3
• 极化性: 38.846462 Å^3
• 极化表面积: 115.35 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