N-methyl-N-{[2-(methylsulfanyl)phenyl]methyl}oxan-4-amine

• ChemBase ID: 822226
• Molecular Formular: C14H21NOS
• Molecular Mass: 251.38764
• Monoisotopic Mass: 251.1343853
• SMILES: c1(CN(C2CCOCC2)C)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1CN(C1CCOCC1)C
• InChI: InChI=1S/C14H21NOS/c1-15(13-7-9-16-10-8-13)11-12-5-3-4-6-14(12)17-2/h3-6,13H,7-11H2,1-2H3
• InChIKey: ZJANQWTVAPTVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.74453706
• LogD (pH = 7.4): 0.7987827
• Log P: 2.5040457
• Molar Refractivity: 75.8351 cm^3
• Polarizability: 29.607983 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -2.27
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4