N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(oxan-4-yl)acetamide

• ChemBase ID: 510655
• Molecular Formular: C17H25NO2S
• Molecular Mass: 307.4509
• Monoisotopic Mass: 307.16060005
• SMILES: C(=O)(N(CCSc1ccc(cc1)C)C)CC1CCOCC1
• Canonical SMILES: CN(C(=O)CC1CCOCC1)CCSc1ccc(cc1)C
• InChI: InChI=1S/C17H25NO2S/c1-14-3-5-16(6-4-14)21-12-9-18(2)17(19)13-15-7-10-20-11-8-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: OMZPIIRKZVDSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(oxan-4-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(oxan-4-yl)acetamide
• Synonyms: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7103448
• LogD (pH = 7.4): 2.710345
• Log P: 2.710345
• Molar Refractivity: 89.6774 cm^3
• Polarizability: 34.72271 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.81
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6