6-[2-(naphthalen-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 597126
• 分子式: C21H15N3O2
• 平均质量: 341.3627
• 单一同位素质量: 341.11642674
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1cccc2c1cccc2
• InChI: InChI=1S/C21H15N3O2/c22-13-16-12-18-19(23-20(16)25)9-11-24(21(18)26)10-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,9,11-12H,8,10H2,(H,23,25)
• InChIKey: WIVWOMYKYGDICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(naphthalen-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(naphthalen-1-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(1-naphthyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.8405695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0230994
• LogD (pH = 7.4): 2.0095983
• Log P: 2.0232751
• 摩尔折射率: 100.4811 cm^3
• 极化性: 38.1727 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 3