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

• ChemBase编号: 226333
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C20H17N3O2/c1-22-11-10-14-16(7-5-9-17(14)22)21-20(25)15-12-19(24)23(2)18-8-4-3-6-13(15)18/h3-12H,1-2H3,(H,21,25)
• InChIKey: ANRZDYMPZZDZSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282243
• PubChem CID: 71692278

理论计算性质

• Acid pKa: 12.942433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7090356
• LogD (pH = 7.4): 2.7090344
• Log P: 2.7090356
• 摩尔折射率: 98.6548 cm^3
• 极化性: 37.59679 Å^3
• 极化表面积: 54.34 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