5-[(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 337973
• 分子式: C17H14N4O4
• 平均质量: 338.31746
• 单一同位素质量: 338.10150495
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C17H14N4O4/c1-19-15(22)14-4-3-11(25-14)9-21-6-5-13-12(17(21)23)7-10(8-18)16(20-13)24-2/h3-7H,9H2,1-2H3,(H,19,22)
• InChIKey: ITAPZYQCFKDJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-[(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.804466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6358142
• LogD (pH = 7.4): 0.635814
• Log P: 0.6358142
• 摩尔折射率: 89.0829 cm^3
• 极化性: 32.49329 Å^3
• 极化表面积: 108.46 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 110.15 Å^2
• 可自由旋转的化学键: 4