3-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 327033
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-25-18-4-2-3-14(12-18)9-10-22-20(24)19-13-17(23-26-19)11-15-5-7-16(21)8-6-15/h2-8,12,19H,9-11,13H2,1H3,(H,22,24)
• InChIKey: RKUVCFSIVKCJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-N-[2-(3-methoxyphenyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.369485
• LogD (pH = 7.4): 3.3712177
• Log P: 3.37124
• Molar Refractivity: 95.957 cm^3
• Polarizability: 36.90055 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -4.29
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6