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

• ChemBase ID: 732052
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: N(C(=O)C(SCC=C)C)c1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C(SCC=C)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-5-7-8-17(21)19-15-10-9-13(3)12-16(15)20-18(22)14(4)23-11-6-2/h6,9-10,12,14H,2,5,7-8,11H2,1,3-4H3,(H,19,21)(H,20,22)
• InChIKey: WCNYTBHKHPRPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.384374
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.361572
• LogD (pH = 7.4): 4.3615675
• Log P: 4.361572
• Molar Refractivity: 100.8401 cm^3
• Polarizability: 37.56727 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: 3.49
• LOG S: -4.62
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9