N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 319952
• Molecular Formular: C21H17FN4O4S2
• Molecular Mass: 472.5124832
• Monoisotopic Mass: 472.06752526
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2ncsc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cscn1
• InChI: InChI=1S/C21H17FN4O4S2/c1-13-18(10-23-20(27)19-11-31-12-24-19)25-21(30-13)16-7-2-3-8-17(16)26-32(28,29)15-6-4-5-14(22)9-15/h2-9,11-12,26H,10H2,1H3,(H,23,27)
• InChIKey: ZBPXBMUADBUOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.006321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6829488
• LogD (pH = 7.4): 2.2617064
• Log P: 2.6947405
• Molar Refractivity: 126.9692 cm^3
• Polarizability: 45.060028 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.44
• LOG S: -5.83
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6