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

• ChemBase ID: 821573
• Molecular Formular: C24H27N3O6S
• Molecular Mass: 485.55268
• Monoisotopic Mass: 485.1620566
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2CCOCC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C24H27N3O6S/c1-16-22(15-25-23(28)17-10-12-32-13-11-17)26-24(33-16)18-4-3-5-19(14-18)27-34(29,30)21-8-6-20(31-2)7-9-21/h3-9,14,17,27H,10-13,15H2,1-2H3,(H,25,28)
• InChIKey: MSVUULIKDKGADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)oxane-4-carboxamide
• IUPAC Traditional name: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)oxane-4-carboxamide
• Synonyms: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.99976
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9153357
• LogD (pH = 7.4): 1.8314568
• Log P: 1.9165555
• Molar Refractivity: 136.4598 cm^3
• Polarizability: 49.8276 Å^3
• Polar Surface Area: 119.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.34
• LOG S: -4.22
• Polar Surface Area: 119.76 Å^2
• Rotatable Bonds: 6