N-(2-{4-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide

• ChemBase ID: 346412
• Molecular Formular: C21H23F2N3O4S
• Molecular Mass: 451.4868264
• Monoisotopic Mass: 451.13773367
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(OC(F)F)cc1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C21H23F2N3O4S/c1-14-19(13-26(2)12-15-8-10-16(11-9-15)30-21(22)23)24-20(29-14)17-6-4-5-7-18(17)25-31(3,27)28/h4-11,21,25H,12-13H2,1-3H3
• InChIKey: XYQRLFXTMPVIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{4-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide
• Synonyms: N-[2-(4-{[[4-(difluoromethoxy)benzyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.677449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3276366
• LogD (pH = 7.4): 2.604466
• Log P: 2.5169895
• Molar Refractivity: 122.8071 cm^3
• Polarizability: 44.132015 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -3.37
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7