1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3-methoxypyrrolidine

• ChemBase ID: 421744
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: c1(oc(cc1)CN1CC(CC1)OC)SC1CCCCC1
• Canonical SMILES: COC1CCN(C1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C16H25NO2S/c1-18-13-9-10-17(11-13)12-14-7-8-16(19-14)20-15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3
• InChIKey: KBBQWNPGXJAEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3-methoxypyrrolidine
• IUPAC Traditional name: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3-methoxypyrrolidine
• Synonyms: 1-{[5-(cyclohexylthio)-2-furyl]methyl}-3-methoxypyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.915713
• LogD (pH = 7.4): 2.6447535
• Log P: 3.1853383
• Molar Refractivity: 83.7265 cm^3
• Polarizability: 33.11263 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -3.18
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 5