N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-(prop-2-en-1-yl)pentanamide

• ChemBase ID: 856866
• Molecular Formular: C16H21NO2S
• Molecular Mass: 291.40844
• Monoisotopic Mass: 291.12929992
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CC=C)CCC(=O)C
• Canonical SMILES: C=CCN(C(=O)CCC(=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H21NO2S/c1-4-11-17(16(19)10-5-13(2)18)12-14-6-8-15(20-3)9-7-14/h4,6-9H,1,5,10-12H2,2-3H3
• InChIKey: NOMQGEURCGCHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-(prop-2-en-1-yl)pentanamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-(prop-2-en-1-yl)pentanamide
• Synonyms: N-allyl-N-[4-(methylthio)benzyl]-4-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.63212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.655492
• LogD (pH = 7.4): 2.655492
• Log P: 2.655492
• Molar Refractivity: 85.2379 cm^3
• Polarizability: 32.822887 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -3.59
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 8