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

• ChemBase编号: 494502
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C16H14N4O3/c1-2-3-11-7-12(23-19-11)9-20-5-4-14-13(16(20)22)6-10(8-17)15(21)18-14/h4-7H,2-3,9H2,1H3,(H,18,21)
• InChIKey: NWDTXNWFCPDLHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.84035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30597955
• LogD (pH = 7.4): 0.2924748
• Log P: 0.3061583
• 摩尔折射率: 84.4148 cm^3
• 极化性: 30.321938 Å^3
• 极化表面积: 99.23 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: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.64
• 极化表面积: 104.68 Å^2
• 可自由旋转的化学键: 4