6-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 357584
• 分子式: C20H14N4O4
• 平均质量: 374.34956
• 单一同位素质量: 374.10150495
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc(no1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H14N4O4/c1-27-14-4-2-12(3-5-14)18-9-15(28-23-18)11-24-7-6-17-16(20(24)26)8-13(10-21)19(25)22-17/h2-9H,11H2,1H3,(H,22,25)
• InChIKey: ZCEXKPPHHRFSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.84035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9049119
• LogD (pH = 7.4): 0.89140457
• Log P: 0.905088
• 摩尔折射率: 101.8228 cm^3
• 极化性: 38.28694 Å^3
• 极化表面积: 108.46 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: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -3.01
• 极化表面积: 113.91 Å^2
• 可自由旋转的化学键: 4