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

• ChemBase ID: 461700
• Molecular Formular: C24H22N4O4S
• Molecular Mass: 462.52088
• Monoisotopic Mass: 462.1361762
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)c2ncccc2)cc1)Cc1ccccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccccn1)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H22N4O4S/c1-17-22(15-26-23(29)21-9-5-6-14-25-21)27-24(32-17)19-10-12-20(13-11-19)28-33(30,31)16-18-7-3-2-4-8-18/h2-14,28H,15-16H2,1H3,(H,26,29)
• InChIKey: XJGYLONPPYVXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.711301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4374504
• LogD (pH = 7.4): 2.4194152
• Log P: 2.4377096
• Molar Refractivity: 133.9749 cm^3
• Polarizability: 48.46453 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 3.04
• LOG S: -5.94