6-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 315388
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC(c1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)C(Cn1ccc2c(c1=O)cc(c(n2)OC)C#N)O
• InChI: InChI=1S/C19H17N3O4/c1-25-14-5-3-4-12(8-14)17(23)11-22-7-6-16-15(19(22)24)9-13(10-20)18(21-16)26-2/h3-9,17,23H,11H2,1-2H3
• InChIKey: WGZDUTMDFVVXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.020251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7932439
• LogD (pH = 7.4): 1.7932438
• Log P: 1.7932439
• 摩尔折射率: 95.2651 cm^3
• 极化性: 35.847496 Å^3
• 极化表面积: 95.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.5
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 5