N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 864993
• Molecular Formular: C17H19FN2O4
• Molecular Mass: 334.3421632
• Monoisotopic Mass: 334.13288532
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]cc(c(=O)c1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O4/c1-24-16-10-19-14(9-15(16)22)17(23)20(7-2-8-21)11-12-3-5-13(18)6-4-12/h3-6,9-10,21H,2,7-8,11H2,1H3,(H,19,22)
• InChIKey: XQFCGGRKGRBXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64474773
• LogD (pH = 7.4): 0.63889194
• Log P: 0.6448235
• Molar Refractivity: 89.2426 cm^3
• Polarizability: 32.837936 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.44
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 7