N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 523629
• Molecular Formular: C18H14FN3O3S
• Molecular Mass: 371.3854632
• Monoisotopic Mass: 371.07399054
• SMILES: S1(=O)(=O)CC(NC(=O)c2cn3c(nc(c3)c3ccc(cc3)F)cc2)C=C1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H14FN3O3S/c19-14-4-1-12(2-5-14)16-10-22-9-13(3-6-17(22)21-16)18(23)20-15-7-8-26(24,25)11-15/h1-10,15H,11H2,(H,20,23)
• InChIKey: JMLIZLQIQIPQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91496813
• LogD (pH = 7.4): 1.1028342
• Log P: 1.1058918
• Molar Refractivity: 95.3532 cm^3
• Polarizability: 37.320263 Å^3
• Polar Surface Area: 80.54 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: 1.0
• LOG S: -2.76
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 3