3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase ID: 388184
• Molecular Formular: C21H18FN3O4
• Molecular Mass: 395.3837232
• Monoisotopic Mass: 395.12813429
• SMILES: N1(C(=O)c2noc(c2)COc2ccccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1noc(c1)COc1ccccc1
• InChI: InChI=1S/C21H18FN3O4/c22-15-8-6-14(7-9-15)19-20(26)23-10-11-25(19)21(27)18-12-17(29-24-18)13-28-16-4-2-1-3-5-16/h1-9,12,19H,10-11,13H2,(H,23,26)
• InChIKey: HFZHQVBFVAJWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• Synonyms: 3-(4-fluorophenyl)-4-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.31076
• LogD (pH = 7.4): 2.3107562
• Log P: 2.31076
• Molar Refractivity: 102.3619 cm^3
• Polarizability: 38.450443 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -3.19
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5