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

• ChemBase编号: 225167
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-23-14-18(16-7-3-4-8-17(16)21(23)26)20(25)22-11-13-24-12-10-15-6-2-5-9-19(15)24/h2-10,12,14H,11,13H2,1H3,(H,22,25)
• InChIKey: SZXRKZPILUBBLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281077
• PubChem CID: 56698858

理论计算性质

• Acid pKa: 15.338383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5798619
• LogD (pH = 7.4): 2.579885
• Log P: 2.5798855
• 摩尔折射率: 101.1228 cm^3
• 极化性: 39.323814 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 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