N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-2-hydroxypyridine-3-carboxamide

• ChemBase ID: 314466
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1c(F)cccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cccnc1O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H19FN2O2/c1-3-12(2)20(11-13-7-4-5-9-15(13)18)17(22)14-8-6-10-19-16(14)21/h4-10,12H,3,11H2,1-2H3,(H,19,21)
• InChIKey: LLWARNOZRDOKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-2-hydroxypyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-hydroxy-N-(sec-butyl)pyridine-3-carboxamide
• Synonyms: N-(sec-butyl)-N-(2-fluorobenzyl)-2-hydroxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.011222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.157507
• LogD (pH = 7.4): 4.1564913
• Log P: 4.1575384
• Molar Refractivity: 83.5877 cm^3
• Polarizability: 31.34266 Å^3
• Polar Surface Area: 53.43 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: 3.57
• LOG S: -4.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5