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

• ChemBase编号: 226958
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C17H15N3O3/c1-20-10-16(23-2)15(21)9-14(20)17(22)19-13-7-3-6-12-11(13)5-4-8-18-12/h3-10H,1-2H3,(H,19,22)
• InChIKey: DLGPXGHXQVVNFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282868
• PubChem CID: 71754102

理论计算性质

• Acid pKa: 12.65963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7205303
• LogD (pH = 7.4): 1.7421006
• Log P: 1.7423856
• 摩尔折射率: 89.1336 cm^3
• 极化性: 33.558613 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 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