N-[3-(furan-2-yl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 650511
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCCc1occc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C14H16N2O4/c1-19-13-9-16-11(8-12(13)17)14(18)15-6-2-4-10-5-3-7-20-10/h3,5,7-9H,2,4,6H2,1H3,(H,15,18)(H,16,17)
• InChIKey: AAAKWVZFFZOALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[3-(2-furyl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.291105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54608953
• LogD (pH = 7.4): 0.5408778
• Log P: 0.5461568
• 摩尔折射率: 74.8727 cm^3
• 极化性: 27.561678 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.2
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 6