1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 705798
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: c1(oc(cc1)CN1CC(C(=O)NC)CC1)SC1CCCCC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C17H26N2O2S/c1-18-17(20)13-9-10-19(11-13)12-14-7-8-16(21-14)22-15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,18,20)
• InChIKey: XEIXPHGGIQDNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24223614
• LogD (pH = 7.4): 1.5288907
• Log P: 2.4852948
• Molar Refractivity: 90.4622 cm^3
• Polarizability: 35.472553 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.81
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5