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

• ChemBase编号: 864641
• 分子式: C17H12FN3O2
• 平均质量: 309.2944832
• 单一同位素质量: 309.09135486
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(ccc(c1)F)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C17H12FN3O2/c1-10-2-3-13(18)6-12(10)9-21-5-4-15-14(17(21)23)7-11(8-19)16(22)20-15/h2-7H,9H2,1H3,(H,20,22)
• InChIKey: VOCYUTMJMWHRGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4010848
• LogD (pH = 7.4): 1.3875784
• Log P: 1.4012604
• 摩尔折射率: 84.5335 cm^3
• 极化性: 30.291544 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.28
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 2