N-methyl-5-phenyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 405384
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H18N4O2/c1-24(15-16-7-5-10-18(13-16)25-12-6-11-22-25)21(26)19-14-20(27-23-19)17-8-3-2-4-9-17/h2-14H,15H2,1H3
• InChIKey: QPOQGKUAIKINEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-phenyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-phenyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-5-phenyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3990948
• LogD (pH = 7.4): 3.3991513
• Log P: 3.399152
• Molar Refractivity: 103.9878 cm^3
• Polarizability: 40.473648 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.42
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5