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

• ChemBase编号: 224499
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H15N3O2/c1-22-11-16(14-4-2-3-5-15(14)19(22)24)18(23)21-13-6-7-17-12(10-13)8-9-20-17/h2-11,20H,1H3,(H,21,23)
• InChIKey: VGEKRNDLJPFVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(1H-indol-5-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164280409
• PubChem CID: 52905007

理论计算性质

• Acid pKa: 13.565199
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5720568
• LogD (pH = 7.4): 2.5720565
• Log P: 2.5720568
• 摩尔折射率: 93.6955 cm^3
• 极化性: 35.6216 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