6-{[4-(hydroxymethyl)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 655240
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H13N3O3/c18-8-13-7-14-15(19-16(13)22)5-6-20(17(14)23)9-11-1-3-12(10-21)4-2-11/h1-7,21H,9-10H2,(H,19,22)
• InChIKey: GWPMQFKQGLORMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(hydroxymethyl)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[4-(hydroxymethyl)phenyl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[4-(hydroxymethyl)benzyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.022388346
• LogD (pH = 7.4): -0.035894737
• Log P: -0.022212677
• 摩尔折射率: 86.0918 cm^3
• 极化性: 31.296356 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: -1.04
• LOG S: -2.13
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3