2,5-dioxo-6-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 428908
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(on1)C(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H15N5O3/c1-9(2)15-19-13(20-24-15)4-6-21-5-3-12-11(16(21)23)7-10(8-17)14(22)18-12/h3,5,7,9H,4,6H2,1-2H3,(H,18,22)
• InChIKey: QLRZWDIUDUCLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97960883
• LogD (pH = 7.4): 0.96567535
• Log P: 0.97979
• 摩尔折射率: 87.7442 cm^3
• 极化性: 31.323622 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.37
• 极化表面积: 117.57 Å^2
• 可自由旋转的化学键: 4