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

• ChemBase ID: 730871
• Molecular Formular: C23H22N4O6S
• Molecular Mass: 482.50898
• Monoisotopic Mass: 482.12600544
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2c(nco2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C23H22N4O6S/c1-14-21(32-13-25-14)22(28)24-12-20-15(2)33-23(26-20)16-5-4-6-17(11-16)27-34(29,30)19-9-7-18(31-3)8-10-19/h4-11,13,27H,12H2,1-3H3,(H,24,28)
• InChIKey: NZKWWHHEUPLFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.999703
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3417667
• LogD (pH = 7.4): 1.2578754
• Log P: 1.3429868
• Molar Refractivity: 133.558 cm^3
• Polarizability: 47.829967 Å^3
• Polar Surface Area: 136.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.94
• LOG S: -4.86
• Polar Surface Area: 136.56 Å^2
• Rotatable Bonds: 6