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

• ChemBase编号: 773220
• 分子式: C19H11ClN4O3
• 平均质量: 378.76864
• 单一同位素质量: 378.05196791
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H11ClN4O3/c20-15-4-2-1-3-13(15)17-8-12(27-23-17)10-24-6-5-16-14(19(24)26)7-11(9-21)18(25)22-16/h1-8H,10H2,(H,22,25)
• InChIKey: BUUNWEROURTPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(2-chlorophenyl)-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-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[3-(2-chlorophenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6666281
• LogD (pH = 7.4): 1.6531205
• Log P: 1.666804
• 摩尔折射率: 100.1644 cm^3
• 极化性: 37.66754 Å^3
• 极化表面积: 99.23 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: 1
• Log P: 0.08
• LOG S: -3.6
• 极化表面积: 104.68 Å^2
• 可自由旋转的化学键: 3