4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 313155
• Molecular Formular: C25H23N3O4S
• Molecular Mass: 461.53282
• Monoisotopic Mass: 461.14092723
• SMILES: c1ncc(cc1)CNC(=O)c1ccc(cc1)c1oc(c(n1)CS(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Cc1nc(oc1C)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H23N3O4S/c1-17-5-11-22(12-6-17)33(30,31)16-23-18(2)32-25(28-23)21-9-7-20(8-10-21)24(29)27-15-19-4-3-13-26-14-19/h3-14H,15-16H2,1-2H3,(H,27,29)
• InChIKey: DLFCEZOMHBPDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-yl}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: STF-118804

Database IDs

• CAS Number: 894187-61-2

CALCULATED PROPERTIES

• Acid pKa: 12.943068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2642965
• LogD (pH = 7.4): 3.3358135
• Log P: 3.3368285
• Molar Refractivity: 136.3357 cm^3
• Polarizability: 49.05037 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base