1-(4-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 499896
• Molecular Formular: C19H20FNOS
• Molecular Mass: 329.4316032
• Monoisotopic Mass: 329.12496349
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FNOS/c1-21(13-14-4-3-5-17(12-14)23-2)18(22)19(10-11-19)15-6-8-16(20)9-7-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: GSCLHLGUTLZKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-fluorophenyl)-N-methyl-N-[3-(methylthio)benzyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3820705
• LogD (pH = 7.4): 4.3820705
• Log P: 4.3820705
• Molar Refractivity: 93.8424 cm^3
• Polarizability: 35.976715 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.57
• LOG S: -4.65
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5