N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]furan-3-carboxamide

• ChemBase ID: 628737
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(C(=O)NCCCn2c(=O)cccc2)cocc1
• Canonical SMILES: O=C(c1cocc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C13H14N2O3/c16-12-4-1-2-7-15(12)8-3-6-14-13(17)11-5-9-18-10-11/h1-2,4-5,7,9-10H,3,6,8H2,(H,14,17)
• InChIKey: GKIYBCGNAODQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]furan-3-carboxamide
• IUPAC Traditional name: N-[3-(2-oxopyridin-1-yl)propyl]furan-3-carboxamide
• Synonyms: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31678042
• LogD (pH = 7.4): 0.31678036
• Log P: 0.31678045
• Molar Refractivity: 68.3849 cm^3
• Polarizability: 24.797184 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.3
• LOG S: -2.56
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 5