ethyl 4-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanoate

• ChemBase编号: 621474
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C16H17N3O4/c1-3-23-14(20)5-4-7-19-8-6-13-12(16(19)21)9-11(10-17)15(18-13)22-2/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: OENKBXCIHHPARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanoate
• IUPAC传统名: ethyl 4-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)butanoate
• 别名: ethyl 4-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)butanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3631362
• LogD (pH = 7.4): 1.3631362
• Log P: 1.3631362
• 摩尔折射率: 83.2835 cm^3
• 极化性: 31.2898 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7