6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 621819
• 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)CCc1ccc(cc1)O
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C17H13N3O3/c18-10-12-9-14-15(19-16(12)22)6-8-20(17(14)23)7-5-11-1-3-13(21)4-2-11/h1-4,6,8-9,21H,5,7H2,(H,19,22)
• InChIKey: SZSHICLQYUSELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.755361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7300146
• LogD (pH = 7.4): 0.71317583
• Log P: 0.73023295
• 摩尔折射率: 86.0118 cm^3
• 极化性: 31.289183 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.27
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3