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

• ChemBase ID: 838995
• Molecular Formular: C22H20N4O5S2
• Molecular Mass: 484.548
• Monoisotopic Mass: 484.08751176
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2ncsc2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cscn1
• InChI: InChI=1S/C22H20N4O5S2/c1-14-19(11-23-21(27)20-12-32-13-24-20)25-22(31-14)15-4-3-5-16(10-15)26-33(28,29)18-8-6-17(30-2)7-9-18/h3-10,12-13,26H,11H2,1-2H3,(H,23,27)
• InChIKey: NIURMZFLBMXXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.999761
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.393147
• LogD (pH = 7.4): 2.3092687
• Log P: 2.3943672
• Molar Refractivity: 133.216 cm^3
• Polarizability: 47.86335 Å^3
• Polar Surface Area: 123.42 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: 3.27
• LOG S: -5.2
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 6