6-methyl-4-oxo-N-[3-(pyridin-4-yl)propyl]-4H-pyran-2-carboxamide

• ChemBase ID: 487457
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C15H16N2O3/c1-11-9-13(18)10-14(20-11)15(19)17-6-2-3-12-4-7-16-8-5-12/h4-5,7-10H,2-3,6H2,1H3,(H,17,19)
• InChIKey: ASQSXCJJTLSLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-N-[3-(pyridin-4-yl)propyl]-4H-pyran-2-carboxamide
• IUPAC Traditional name: 6-methyl-4-oxo-N-[3-(pyridin-4-yl)propyl]pyran-2-carboxamide
• Synonyms: 6-methyl-4-oxo-N-(3-pyridin-4-ylpropyl)-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96094245
• LogD (pH = 7.4): 1.0758994
• Log P: 1.0776428
• Molar Refractivity: 77.5905 cm^3
• Polarizability: 28.614786 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -1.37
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5