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

• ChemBase编号: 225781
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C17H17N3O3/c1-19-8-7-11-12(5-4-6-13(11)19)18-17(22)14-9-15(21)16(23-3)10-20(14)2/h4-10H,1-3H3,(H,18,22)
• InChIKey: HERNWHAUGDOAJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281691
• PubChem CID: 71753553

理论计算性质

• Acid pKa: 12.538702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.907169
• LogD (pH = 7.4): 1.9071661
• Log P: 1.9071691
• 摩尔折射率: 91.1955 cm^3
• 极化性: 33.907784 Å^3
• 极化表面积: 63.57 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