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

• ChemBase ID: 517746
• Molecular Formular: C21H22FN3O4S
• Molecular Mass: 431.4804832
• Monoisotopic Mass: 431.13150542
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CCC)cccc1)c1cc(F)ccc1
• Canonical SMILES: CCCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O4S/c1-3-7-20(26)23-13-19-14(2)29-21(24-19)17-10-4-5-11-18(17)25-30(27,28)16-9-6-8-15(22)12-16/h4-6,8-12,25H,3,7,13H2,1-2H3,(H,23,26)
• InChIKey: RQEMLUUASLFOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.006321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9292362
• LogD (pH = 7.4): 2.5079935
• Log P: 2.9410274
• Molar Refractivity: 120.6902 cm^3
• Polarizability: 43.332287 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -5.04
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5