2,5-dioxo-6-[3-(2-propoxyphenyl)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 403754
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C21H21N3O3/c1-2-12-27-19-8-4-3-6-15(19)7-5-10-24-11-9-18-17(21(24)26)13-16(14-22)20(25)23-18/h3-4,6,8-9,11,13H,2,5,7,10,12H2,1H3,(H,23,25)
• InChIKey: GFFZBCHNVYVRFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1998506
• LogD (pH = 7.4): 2.1863496
• Log P: 2.200026
• 摩尔折射率: 104.3677 cm^3
• 极化性: 38.709362 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.79
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 7