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

• ChemBase编号: 225431
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCn1cccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCn1cccc1
• InChI: InChI=1S/C17H17N3O2/c1-19-12-15(13-6-2-3-7-14(13)17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-7,9-10,12H,8,11H2,1H3,(H,18,21)
• InChIKey: HRRPZCPXRVUNJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281341
• PubChem CID: 56763632

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.238473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.560984
• LogD (pH = 7.4): 1.5610071
• Log P: 1.5610075
• 摩尔折射率: 84.7951 cm^3
• 极化性: 31.813858 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds