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

• ChemBase ID: 608142
• Molecular Formular: C24H23FN2O3
• Molecular Mass: 406.4494232
• Monoisotopic Mass: 406.16927083
• SMILES: N1=C(CC(O1)CNC(=O)CC(c1occc1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C24H23FN2O3/c25-19-9-4-6-17(12-19)13-20-14-21(30-27-20)16-26-24(28)15-22(23-10-5-11-29-23)18-7-2-1-3-8-18/h1-12,21-22H,13-16H2,(H,26,28)
• InChIKey: WXGVBCQDTCPPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.97
• LOG S: -6.33
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 4.171177
• LogD (pH = 7.4): 4.172738
• Log P: 4.172758
• Molar Refractivity: 111.0756 cm^3
• Polarizability: 42.669567 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.689448
• H Acceptors: 3
• H Donor: 1