2,5-dioxo-6-(2-phenoxyethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 318860
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCOc1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCOc1ccccc1
• InChI: InChI=1S/C17H13N3O3/c18-11-12-10-14-15(19-16(12)21)6-7-20(17(14)22)8-9-23-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,19,21)
• InChIKey: DVRJXKHYHLXPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-(2-phenoxyethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-(2-phenoxyethyl)-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(2-phenoxyethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66453797
• LogD (pH = 7.4): 0.65103555
• Log P: 0.66471356
• 摩尔折射率: 85.2155 cm^3
• 极化性: 31.361755 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.25
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 4