6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 734874
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(Cc1ccccc1)O
• Canonical SMILES: OC(Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)Cc1ccccc1
• InChI: InChI=1S/C18H15N3O3/c19-10-13-9-15-16(20-17(13)23)6-7-21(18(15)24)11-14(22)8-12-4-2-1-3-5-12/h1-7,9,14,22H,8,11H2,(H,20,23)
• InChIKey: NJMHZJFPANMFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.84052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40328774
• LogD (pH = 7.4): 0.38978514
• Log P: 0.40346336
• 摩尔折射率: 89.9934 cm^3
• 极化性: 33.140675 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4