N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]but-3-enamide

• ChemBase ID: 449558
• Molecular Formular: C14H25NOS
• Molecular Mass: 255.4194
• Monoisotopic Mass: 255.16568543
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)CC=C
• Canonical SMILES: CCSCCN(C(=O)CC=C)C1CCCCC1
• InChI: InChI=1S/C14H25NOS/c1-3-8-14(16)15(11-12-17-4-2)13-9-6-5-7-10-13/h3,13H,1,4-12H2,2H3
• InChIKey: HUPIIVFWIRESGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]but-3-enamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]but-3-enamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]but-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1028497
• LogD (pH = 7.4): 3.10285
• Log P: 3.10285
• Molar Refractivity: 76.4692 cm^3
• Polarizability: 29.819899 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.71
• LOG S: -4.24
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7