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

• ChemBase ID: 372108
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: c1(nc(c(o1)C)CNC(=O)C(C)C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-5-25(22,23)20-14-9-7-6-8-13(14)17-19-15(12(4)24-17)10-18-16(21)11(2)3/h6-9,11,20H,5,10H2,1-4H3,(H,18,21)
• InChIKey: DSVRMODXOVDCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.772897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2891641
• LogD (pH = 7.4): 1.1582775
• Log P: 1.2912142
• Molar Refractivity: 105.1707 cm^3
• Polarizability: 37.78108 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: 1.25
• LOG S: -3.53
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4