2-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-fluorobenzenesulfonyl)ethyl]-1H-imidazole

• ChemBase ID: 496960
• Molecular Formular: C18H15FN2O4S
• Molecular Mass: 374.3861032
• Monoisotopic Mass: 374.07365619
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1cc2c(OCO2)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCn1ccnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15FN2O4S/c19-14-2-4-15(5-3-14)26(22,23)10-9-21-8-7-20-18(21)13-1-6-16-17(11-13)25-12-24-16/h1-8,11H,9-10,12H2
• InChIKey: WGOIPBKLAZBLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-fluorobenzenesulfonyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-fluorobenzenesulfonyl)ethyl]imidazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.942911
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0704718
• LogD (pH = 7.4): 2.642202
• Log P: 2.663376
• Molar Refractivity: 102.5904 cm^3
• Polarizability: 36.990524 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.05
• LOG S: -3.68
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5