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

• ChemBase ID: 771891
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: c1(n(cnc1c1ccccc1)C1CS(=O)(=O)CC1)c1cc2c(nc1)cccc2
• Canonical SMILES: O=S1(=O)CCC(C1)n1cnc(c1c1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H19N3O2S/c26-28(27)11-10-19(14-28)25-15-24-21(16-6-2-1-3-7-16)22(25)18-12-17-8-4-5-9-20(17)23-13-18/h1-9,12-13,15,19H,10-11,14H2
• InChIKey: BCDOSXXQIBLJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-phenyl-5-(quinolin-3-yl)-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[4-phenyl-5-(quinolin-3-yl)imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-phenyl-1H-imidazol-5-yl]quinoline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4328504
• LogD (pH = 7.4): 2.6135068
• Log P: 2.6164923
• Molar Refractivity: 108.1597 cm^3
• Polarizability: 46.563038 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.65