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

• ChemBase编号: 226258
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H15N3O3/c1-19-9-15(22-2)14(20)8-13(19)16(21)18-12-5-3-4-11-10(12)6-7-17-11/h3-9,17H,1-2H3,(H,18,21)
• InChIKey: KFFGQTFSQIMZLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282168
• PubChem CID: 71692216

理论计算性质

• Acid pKa: 12.541829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6834929
• LogD (pH = 7.4): 1.68349
• Log P: 1.683493
• 摩尔折射率: 86.2988 cm^3
• 极化性: 32.147026 Å^3
• 极化表面积: 74.43 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