5-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 777756
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: n1(c(=O)c(ccc1)OC)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: COc1cccn(c1=O)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C14H16N2O4/c1-15(2)13(17)12-7-6-10(20-12)9-16-8-4-5-11(19-3)14(16)18/h4-8H,9H2,1-3H3
• InChIKey: AYWUVBNIJKJANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[(3-methoxy-2-oxopyridin-1-yl)methyl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.109254315
• LogD (pH = 7.4): 0.109254315
• Log P: 0.109254315
• 摩尔折射率: 75.4134 cm^3
• 极化性: 27.358345 Å^3
• 极化表面积: 62.99 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: 0
• Log P: -0.19
• LOG S: -2.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4