N-{[4-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 750393
• Molecular Formular: C17H19NOS
• Molecular Mass: 285.40386
• Monoisotopic Mass: 285.11873523
• SMILES: O1c2c(CC(NCc3ccc(SC)cc3)C1)cccc2
• Canonical SMILES: CSc1ccc(cc1)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19NOS/c1-20-16-8-6-13(7-9-16)11-18-15-10-14-4-2-3-5-17(14)19-12-15/h2-9,15,18H,10-12H2,1H3
• InChIKey: KWYSAFRBEQKSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl[4-(methylthio)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79290813
• LogD (pH = 7.4): 2.1183074
• Log P: 3.903517
• Molar Refractivity: 85.5969 cm^3
• Polarizability: 33.600845 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -3.68
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3