4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 744363
• Molecular Formular: C12H13N3O4S
• Molecular Mass: 295.31432
• Monoisotopic Mass: 295.06267691
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nco2)C)cc1)N
• Canonical SMILES: O=C(c1ocnc1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H13N3O4S/c1-8-11(19-7-15-8)12(16)14-6-9-2-4-10(5-3-9)20(13,17)18/h2-5,7H,6H2,1H3,(H,14,16)(H2,13,17,18)
• InChIKey: YNOYNENVSDNWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-5-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.210399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6286789
• LogD (pH = 7.4): -0.62926614
• Log P: -0.6286713
• Molar Refractivity: 71.982 cm^3
• Polarizability: 27.752712 Å^3
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.17
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 4