N-{4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}pentanamide

• ChemBase ID: 503210
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: C(=O)(Nc1ccc(NC(=O)CCCC)cc1)C(SCC=C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)C(SCC=C)C
• InChI: InChI=1S/C17H24N2O2S/c1-4-6-7-16(20)18-14-8-10-15(11-9-14)19-17(21)13(3)22-12-5-2/h5,8-11,13H,2,4,6-7,12H2,1,3H3,(H,18,20)(H,19,21)
• InChIKey: DBXJJHABWNWQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}pentanamide
• IUPAC Traditional name: N-{4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}pentanamide
• Synonyms: N-(4-{[2-(allylthio)propanoyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8481505
• LogD (pH = 7.4): 3.8481503
• Log P: 3.8481505
• Molar Refractivity: 95.7989 cm^3
• Polarizability: 35.8011 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.21
• LOG S: -4.27
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9