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

• ChemBase ID: 847334
• Molecular Formular: C22H20FN3O3
• Molecular Mass: 393.4109032
• Monoisotopic Mass: 393.14886974
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H20FN3O3/c1-14-20(21(26-28-14)16-7-3-2-4-8-16)22(27)24-13-19-12-18(25-29-19)11-15-6-5-9-17(23)10-15/h2-10,19H,11-13H2,1H3,(H,24,27)
• InChIKey: JALHRIOLKVMKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.940501
• LogD (pH = 7.4): 3.9420702
• Log P: 3.9420905
• Molar Refractivity: 106.6676 cm^3
• Polarizability: 41.020218 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -6.16
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6