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

• ChemBase ID: 371620
• Molecular Formular: C21H18F2N4O2
• Molecular Mass: 396.3900264
• Monoisotopic Mass: 396.13978228
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)C1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H18F2N4O2/c22-16-5-1-13(2-6-16)9-18-10-19(29-27-18)21(28)24-11-15-12-25-26-20(15)14-3-7-17(23)8-4-14/h1-8,12,19H,9-11H2,(H,24,28)(H,25,26)
• InChIKey: ZCUUVFSMAUXGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.514168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7184212
• LogD (pH = 7.4): 3.720186
• Log P: 3.7202115
• Molar Refractivity: 103.4068 cm^3
• Polarizability: 39.9584 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -4.55
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6