N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethoxybenzamide

• ChemBase ID: 367611
• Molecular Formular: C22H25N3O6S
• Molecular Mass: 459.5154
• Monoisotopic Mass: 459.14640654
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(ccc(c1)OC)OC)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC)OC
• InChI: InChI=1S/C22H25N3O6S/c1-5-32(27,28)25-18-9-7-6-8-16(18)22-24-19(14(2)31-22)13-23-21(26)17-12-15(29-3)10-11-20(17)30-4/h6-12,25H,5,13H2,1-4H3,(H,23,26)
• InChIKey: TXQJLANVTSPRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.772896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5844738
• LogD (pH = 7.4): 1.453587
• Log P: 1.586524
• Molar Refractivity: 129.5662 cm^3
• Polarizability: 46.692417 Å^3
• Polar Surface Area: 119.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.45
• LOG S: -4.74
• Polar Surface Area: 119.76 Å^2
• Rotatable Bonds: 5