3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 332176
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: c1(cc(no1)Cc1cc(F)ccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C20H19FN2O2/c21-17-10-4-8-16(12-17)13-18-14-19(25-23-18)20(24)22-11-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H,22,24)
• InChIKey: UULVXUNEQYPHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-(3-fluorobenzyl)-N-(3-phenylpropyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.436331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8982227
• LogD (pH = 7.4): 3.898188
• Log P: 3.8982236
• Molar Refractivity: 94.851 cm^3
• Polarizability: 35.288834 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -6.19
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 7