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

• ChemBase ID: 336104
• Molecular Formular: C22H25N3O4S
• Molecular Mass: 427.5166
• Monoisotopic Mass: 427.1565773
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(cc(c1)C)C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H25N3O4S/c1-5-30(27,28)25-19-9-7-6-8-18(19)22-24-20(16(4)29-22)13-23-21(26)17-11-14(2)10-15(3)12-17/h6-12,25H,5,13H2,1-4H3,(H,23,26)
• InChIKey: MYYNQLJVBFPHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7728963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.926659
• LogD (pH = 7.4): 2.7957726
• Log P: 2.9287093
• Molar Refractivity: 126.7222 cm^3
• Polarizability: 45.140835 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -5.94
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5