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

• ChemBase编号: 224573
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C20H17N3O2/c1-22-11-10-15-17(8-5-9-18(15)22)21-19(24)16-12-23(2)20(25)14-7-4-3-6-13(14)16/h3-12H,1-2H3,(H,21,24)
• InChIKey: BGBSXEAXOXVELL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280483
• PubChem CID: 52905104

理论计算性质

• Acid pKa: 12.906654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.795733
• LogD (pH = 7.4): 2.7957318
• Log P: 2.795733
• 摩尔折射率: 98.5922 cm^3
• 极化性: 37.38664 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