1-{5-[3-(methylsulfanyl)phenyl]furan-2-carbonyl}pyrrolidine

• ChemBase ID: 662369
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c1(oc(cc1)c1cc(SC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CSc1cccc(c1)c1ccc(o1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H17NO2S/c1-20-13-6-4-5-12(11-13)14-7-8-15(19-14)16(18)17-9-2-3-10-17/h4-8,11H,2-3,9-10H2,1H3
• InChIKey: CYEILFZRGCOGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(methylsulfanyl)phenyl]furan-2-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-[3-(methylsulfanyl)phenyl]furan-2-carbonyl}pyrrolidine
• Synonyms: 1-{5-[3-(methylthio)phenyl]-2-furoyl}pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.932726
• LogD (pH = 7.4): 2.932726
• Log P: 2.932726
• Molar Refractivity: 82.6343 cm^3
• Polarizability: 32.512672 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -4.06
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3