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

• ChemBase编号: 225966
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H14N4O2/c20-14-12-4-2-1-3-11(12)13(8-18-14)15(21)17-6-5-10-7-16-9-19-10/h1-4,7-9H,5-6H2,(H,16,19)(H,17,21)(H,18,20)
• InChIKey: VPFDEKDMKFCSMP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281876
• PubChem CID: 71691961

理论计算性质

• Acid pKa: 11.575977
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.63257384
• LogD (pH = 7.4): 0.10448647
• Log P: 0.1565381
• 摩尔折射率: 77.8985 cm^3
• 极化性: 29.095592 Å^3
• 极化表面积: 86.88 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