2,4-difluoro-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase ID: 319700
• Molecular Formular: C27H23F2N3O4
• Molecular Mass: 491.4860264
• Monoisotopic Mass: 491.16566267
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(cc(cc1)F)F)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc(cc1F)F)CCOc1ccccc1
• InChI: InChI=1S/C27H23F2N3O4/c1-17-24(16-30-26(34)20-12-11-18(28)15-22(20)29)32-27(36-17)21-9-5-6-10-23(21)31-25(33)13-14-35-19-7-3-2-4-8-19/h2-12,15H,13-14,16H2,1H3,(H,30,34)(H,31,33)
• InChIKey: XUJQSGSUNLOCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC Traditional name: 2,4-difluoro-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• Synonyms: 2,4-difluoro-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.296757
• LogD (pH = 7.4): 4.296757
• Log P: 4.2967606
• Molar Refractivity: 141.0415 cm^3
• Polarizability: 48.98284 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -7.54
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 9