N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 367191
• Molecular Formular: C23H21FN4O2
• Molecular Mass: 404.4368432
• Monoisotopic Mass: 404.16485415
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H21FN4O2/c1-16(18-5-3-2-4-6-18)11-20-12-22(30-27-20)23(29)25-13-17-14-26-28(15-17)21-9-7-19(24)8-10-21/h2-10,12,14-16H,11,13H2,1H3,(H,25,29)
• InChIKey: MJKNLTXRNFJFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylpropyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -7.45
• Polar Surface Area: 72.95 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.34794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9823673
• LogD (pH = 7.4): 3.9823563
• Log P: 3.9824
• Molar Refractivity: 113.0063 cm^3
• Polarizability: 42.28426 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7