N-butyl-N-[(2-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 336561
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCCC)c[nH]c(=O)cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(=O)[nH]c1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-2-3-10-20(12-14-6-4-5-7-15(14)18)17(22)13-8-9-16(21)19-11-13/h4-9,11H,2-3,10,12H2,1H3,(H,19,21)
• InChIKey: JSGRJSKJQSNXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-[(2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2833953
• LogD (pH = 7.4): 2.2831492
• Log P: 2.2833993
• Molar Refractivity: 84.3627 cm^3
• Polarizability: 31.455421 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.37
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 6