5-methoxy-4-oxo-N-(quinolin-5-yl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 226393
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C16H13N3O3/c1-22-15-9-18-13(8-14(15)20)16(21)19-12-6-2-5-11-10(12)4-3-7-17-11/h2-9H,1H3,(H,18,20)(H,19,21)
• InChIKey: KWGIXNHGKDKCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-(quinolin-5-yl)-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-(quinolin-5-yl)-1H-pyridine-2-carboxamide

登记号

• PubChem SID: 164282303
• PubChem CID: 71692334

理论计算性质

• 摩尔折射率: 83.8389 cm^3
• 极化性: 31.716988 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.6627965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3099056
• LogD (pH = 7.4): 0.6482695
• Log P: 1.3593377

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds