4-{1-[2-(4-fluorobenzenesulfonyl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 689567
• Molecular Formular: C20H16FN3O2S
• Molecular Mass: 381.4233432
• Monoisotopic Mass: 381.09472599
• SMILES: c1(n(CCS(=O)(=O)c2ccc(cc2)F)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C20H16FN3O2S/c21-15-5-7-16(8-6-15)27(25,26)14-13-24-12-11-23-20(24)18-9-10-22-19-4-2-1-3-17(18)19/h1-12H,13-14H2
• InChIKey: LWKSCVAPQWJDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(4-fluorobenzenesulfonyl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 4-{1-[2-(4-fluorobenzenesulfonyl)ethyl]imidazol-2-yl}quinoline
• Synonyms: 4-(1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1H-imidazol-2-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.942907
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6772022
• LogD (pH = 7.4): 3.182311
• Log P: 3.1977973
• Molar Refractivity: 110.7448 cm^3
• Polarizability: 41.08405 Å^3
• Polar Surface Area: 64.85 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: 2.73
• LOG S: -4.31
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5