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

• ChemBase编号: 542344
• 分子式: C16H11N3O3
• 平均质量: 293.27684
• 单一同位素质量: 293.08004123
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1ccc(cc1)O
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H11N3O3/c17-8-11-7-13-14(18-15(11)21)5-6-19(16(13)22)9-10-1-3-12(20)4-2-10/h1-7,20H,9H2,(H,18,21)
• InChIKey: IFNRGFBQKGYPLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.752316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44135177
• LogD (pH = 7.4): 0.4243826
• Log P: 0.44157177
• 摩尔折射率: 81.2568 cm^3
• 极化性: 29.45243 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -1.83
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 2