N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 329050
• Molecular Formular: C22H22F3N3O4S
• Molecular Mass: 481.4879896
• Monoisotopic Mass: 481.12831186
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2ccc(C(F)(F)F)cc2)ccc1)C(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccc(cc1)C(F)(F)F)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C22H22F3N3O4S/c1-13(2)33(30,31)28-18-6-4-5-16(11-18)21-27-19(14(3)32-21)12-26-20(29)15-7-9-17(10-8-15)22(23,24)25/h4-11,13,28H,12H2,1-3H3,(H,26,29)
• InChIKey: IDWIQJSLSLLCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3484507
• LogD (pH = 7.4): 3.3465812
• Log P: 3.3484793
• Molar Refractivity: 127.1561 cm^3
• Polarizability: 44.580624 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: 3.83
• LOG S: -6.74
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5