N-[2-(benzylsulfanyl)ethyl]oxane-2-carboxamide

• ChemBase ID: 568871
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: C(=O)(C1OCCCC1)NCCSCc1ccccc1
• Canonical SMILES: O=C(C1CCCCO1)NCCSCc1ccccc1
• InChI: InChI=1S/C15H21NO2S/c17-15(14-8-4-5-10-18-14)16-9-11-19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,16,17)
• InChIKey: YKBYVNQACRURON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]oxane-2-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.494653
• LogD (pH = 7.4): 2.494653
• Log P: 2.494653
• Molar Refractivity: 79.491 cm^3
• Polarizability: 31.133572 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.35
• LOG S: -2.39
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6