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

• ChemBase ID: 378829
• Molecular Formular: C26H21F3N4O3
• Molecular Mass: 494.4651496
• Monoisotopic Mass: 494.15657521
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(C(F)(F)F)ccc1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H21F3N4O3/c1-16-22(15-31-23(34)13-17-4-2-6-20(12-17)26(27,28)29)33-25(36-16)18-7-9-21(10-8-18)32-24(35)19-5-3-11-30-14-19/h2-12,14H,13,15H2,1H3,(H,31,34)(H,32,35)
• InChIKey: ABCBPICFHXUPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5-methyl-4-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{4-[5-methyl-4-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• Synonyms: N-(4-{5-methyl-4-[({[3-(trifluoromethyl)phenyl]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.189498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.748008
• LogD (pH = 7.4): 3.7519
• Log P: 3.7519565
• Molar Refractivity: 138.4859 cm^3
• Polarizability: 47.41189 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.41
• LOG S: -7.36
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7