N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 671303
• Molecular Formular: C17H19FN2O3S
• Molecular Mass: 350.4077632
• Monoisotopic Mass: 350.1100417
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H19FN2O3S/c1-23-16-10-20-14(9-15(16)21)17(22)19-7-4-8-24-11-12-5-2-3-6-13(12)18/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QQHBFRAWIWJNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2910795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9556807
• LogD (pH = 7.4): 1.9504688
• Log P: 1.9557481
• Molar Refractivity: 95.0747 cm^3
• Polarizability: 35.24454 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.34
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 8