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

• ChemBase ID: 650511
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.291105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54608953
• LogD (pH = 7.4): 0.5408778
• Log P: 0.5461568
• Molar Refractivity: 74.8727 cm^3
• Polarizability: 27.561678 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.2
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6