N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 226307
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cc(=O)n(c3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C20H20N2O4/c1-22-16-7-5-4-6-14(16)15(11-19(22)23)20(24)21-12-13-8-9-17(25-2)18(10-13)26-3/h4-11H,12H2,1-3H3,(H,21,24)
• InChIKey: BZTIRRSNQXNPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2-oxoquinoline-4-carboxamide

登记号

• PubChem SID: 164282217
• PubChem CID: 71692259

理论计算性质

• Acid pKa: 14.847903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7781533
• LogD (pH = 7.4): 1.7781595
• Log P: 1.7781596
• 摩尔折射率: 98.6522 cm^3
• 极化性: 37.50839 Å^3
• 极化表面积: 67.87 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