N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase ID: 313364
• Molecular Formular: C22H23FN2O4
• Molecular Mass: 398.4274232
• Monoisotopic Mass: 398.16418545
• SMILES: N1=C(CC(O1)CNC(=O)CCC(=O)c1ccc(cc1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O4/c1-28-19-7-5-16(6-8-19)21(26)9-10-22(27)24-14-20-13-18(25-29-20)12-15-3-2-4-17(23)11-15/h2-8,11,20H,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: KVYJUVDYZMUETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.910314
• LogD (pH = 7.4): 2.9121408
• Log P: 2.9121642
• Molar Refractivity: 105.8148 cm^3
• Polarizability: 40.656376 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -4.46
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 8