6-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 592836
• 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)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C19H17N3O4/c1-24-16-5-4-12(8-17(16)25-2)11-22-7-6-15-14(19(22)23)9-13(10-20)18(21-15)26-3/h4-9H,11H2,1-3H3
• InChIKey: NCEWOJPKCHHJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(3,4-dimethoxybenzyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2659075
• LogD (pH = 7.4): 2.2659075
• Log P: 2.2659075
• 摩尔折射率: 95.7658 cm^3
• 极化性: 35.90565 Å^3
• 极化表面积: 84.68 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: 0
• Log P: 3.3
• LOG S: -4.84
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5