N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(oxan-4-yl)acetamide

• ChemBase ID: 515389
• Molecular Formular: C18H25NO2S
• Molecular Mass: 319.4616
• Monoisotopic Mass: 319.16060005
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)CC1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CC1CCOCC1)C1CC1
• InChI: InChI=1S/C18H25NO2S/c1-22-17-6-2-15(3-7-17)13-19(16-4-5-16)18(20)12-14-8-10-21-11-9-14/h2-3,6-7,14,16H,4-5,8-13H2,1H3
• InChIKey: BWEMXYSUTJTUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(oxan-4-yl)acetamide
• IUPAC Traditional name: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(oxan-4-yl)acetamide
• Synonyms: N-cyclopropyl-N-[4-(methylthio)benzyl]-2-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8449254
• LogD (pH = 7.4): 2.8449259
• Log P: 2.8449259
• Molar Refractivity: 92.1678 cm^3
• Polarizability: 35.908104 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: 2.13
• LOG S: -3.35
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6