N-[(2,4-difluorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 368668
• Molecular Formular: C20H18F2N2O2
• Molecular Mass: 356.3659264
• Monoisotopic Mass: 356.13363427
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C20H18F2N2O2/c1-13(14-5-3-2-4-6-14)9-17-11-19(26-24-17)20(25)23-12-15-7-8-16(21)10-18(15)22/h2-8,10-11,13H,9,12H2,1H3,(H,23,25)
• InChIKey: IJZBWAULBQATNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(2,4-difluorobenzyl)-3-(2-phenylpropyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0392823
• LogD (pH = 7.4): 4.0392413
• Log P: 4.0392833
• Molar Refractivity: 94.861 cm^3
• Polarizability: 34.927166 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.52
• LOG S: -6.22
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6