N-(1H-indol-4-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 225880
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H15N3O2/c1-22-17-8-3-2-5-12(17)14(11-18(22)23)19(24)21-16-7-4-6-15-13(16)9-10-20-15/h2-11,20H,1H3,(H,21,24)
• InChIKey: DEFLMLXBVJLTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(1H-indol-4-yl)-1-methyl-2-oxoquinoline-4-carboxamide

登记号

• PubChem SID: 164281790
• PubChem CID: 71691892

理论计算性质

• Acid pKa: 12.945823
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4853594
• LogD (pH = 7.4): 2.4853582
• Log P: 2.4853594
• 摩尔折射率: 93.7581 cm^3
• 极化性: 35.834393 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 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