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

• ChemBase编号: 434972
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(=O)n(CC(c3occc3)N(CC)CC)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: CCN(C(c1ccco1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CC
• InChI: InChI=1S/C19H20N4O3/c1-3-22(4-2)16(17-6-5-9-26-17)12-23-8-7-15-14(19(23)25)10-13(11-20)18(24)21-15/h5-10,16H,3-4,12H2,1-2H3,(H,21,24)
• InChIKey: WXJKMIMOKWYQBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.917311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9728462
• LogD (pH = 7.4): -0.21325377
• Log P: 0.1807847
• 摩尔折射率: 98.8533 cm^3
• 极化性: 36.44267 Å^3
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.66
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 6