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

• ChemBase ID: 444563
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)C2CCCC2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCC1)NCc1nc(oc1C)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O4S/c1-17-22(15-25-23(28)19-9-5-6-10-19)26-24(31-17)20-11-13-21(14-12-20)27-32(29,30)16-18-7-3-2-4-8-18/h2-4,7-8,11-14,19,27H,5-6,9-10,15-16H2,1H3,(H,25,28)
• InChIKey: ABTPOZNOXSPVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.711299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0840485
• LogD (pH = 7.4): 3.0659966
• Log P: 3.0842907
• Molar Refractivity: 132.4345 cm^3
• Polarizability: 48.45353 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -5.55
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7