1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 692848
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccn(c1=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N2O2S/c1-4-11-20(13-14-7-9-15(23-3)10-8-14)18(22)16-6-5-12-19(2)17(16)21/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: VSHAJWRCHVDOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylpyridine-3-carboxamide
• Synonyms: 1-methyl-N-[4-(methylthio)benzyl]-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.06
• LOG S: -3.37
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 97.276 cm^3
• Polarizability: 36.67043 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7002108
• LogD (pH = 7.4): 2.7002113
• Log P: 2.7002113