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

• ChemBase编号: 848492
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC1OCCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC1CCCCO1
• InChI: InChI=1S/C16H17N3O3/c17-10-11-9-13-14(18-15(11)20)5-7-19(16(13)21)6-4-12-3-1-2-8-22-12/h5,7,9,12H,1-4,6,8H2,(H,18,20)
• InChIKey: DLBXAAAKMBSRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056394197
• LogD (pH = 7.4): -0.06989511
• Log P: -0.056218594
• 摩尔折射率: 82.3844 cm^3
• 极化性: 30.283327 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.34
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 3