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

• ChemBase编号: 853453
• 分子式: C17H13N3O4
• 平均质量: 323.30282
• 单一同位素质量: 323.09060591
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(c1cc(O)ccc1)O
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C17H13N3O4/c18-8-11-7-13-14(19-16(11)23)4-5-20(17(13)24)9-15(22)10-2-1-3-12(21)6-10/h1-7,15,21-22H,9H2,(H,19,23)
• InChIKey: MDQPLLLSVPLFNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.726146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18899818
• LogD (pH = 7.4): -0.20713261
• Log P: -0.18876317
• 摩尔折射率: 87.2193 cm^3
• 极化性: 31.938066 Å^3
• 极化表面积: 113.66 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: 5
• 质子供体: 3
• Log P: -1.17
• LOG S: -1.55
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 3