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

• ChemBase编号: 225930
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c12ccn(c1cccc2NC(=O)c1cc(=O)c(c[nH]1)OC)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C16H15N3O3/c1-19-7-6-10-11(4-3-5-13(10)19)18-16(21)12-8-14(20)15(22-2)9-17-12/h3-9H,1-2H3,(H,17,20)(H,18,21)
• InChIKey: WRKIYLUTLISYFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281840
• PubChem CID: 71691933

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.6608634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4965519
• LogD (pH = 7.4): 0.81314325
• Log P: 1.5241212
• 摩尔折射率: 85.9008 cm^3
• 极化性: 32.06634 Å^3
• 极化表面积: 72.36 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds