3-{[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 489999
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: c1(n(cnc1c1ccccc1)CC1CS(=O)(=O)CC1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H22N2O3S/c1-2-17-8-9-18(25-17)20-19(16-6-4-3-5-7-16)21-14-22(20)12-15-10-11-26(23,24)13-15/h3-9,14-15H,2,10-13H2,1H3
• InChIKey: KUQSJCDQPXJEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[5-(5-ethylfuran-2-yl)-4-phenylimidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-(5-ethyl-2-furyl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3052876
• LogD (pH = 7.4): 2.3579924
• Log P: 2.3587165
• Molar Refractivity: 101.7002 cm^3
• Polarizability: 42.179043 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.87
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5