N-(furan-3-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 357619
• 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)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C14H16N2O4/c1-15(8-11-5-7-20-10-11)13(17)9-16-6-3-4-12(19-2)14(16)18/h3-7,10H,8-9H2,1-2H3
• InChIKey: PQSJSUNIXWRXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-(furan-3-ylmethyl)-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-(3-furylmethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.27781
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08965247
• LogD (pH = 7.4): 0.08965247
• Log P: 0.08965247
• 摩尔折射率: 74.4868 cm^3
• 极化性: 27.559298 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.7
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5