3-[5-(4-hydroxy-3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 738166
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(n(cnc1c1ccccc1)C1CS(=O)(=O)CC1)c1cc(c(c(c1)C)O)C
• Canonical SMILES: Oc1c(C)cc(cc1C)c1c(ncn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3S/c1-14-10-17(11-15(2)21(14)24)20-19(16-6-4-3-5-7-16)22-13-23(20)18-8-9-27(25,26)12-18/h3-7,10-11,13,18,24H,8-9,12H2,1-2H3
• InChIKey: IDIWBFSKFQLVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-hydroxy-3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylimidazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.540749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9327028
• LogD (pH = 7.4): 3.177245
• Log P: 3.182115
• Molar Refractivity: 106.3017 cm^3
• Polarizability: 43.99846 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.4
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3