1-(2,4-dimethylphenyl)-4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine

• ChemBase ID: 374264
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: C1(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C23H26FN3O2/c1-16-3-8-21(17(2)13-16)26-9-11-27(12-10-26)23(28)22-15-20(25-29-22)14-18-4-6-19(24)7-5-18/h3-8,13,22H,9-12,14-15H2,1-2H3
• InChIKey: CBNMERJCROUNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• Synonyms: 1-(2,4-dimethylphenyl)-4-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359511
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.486797
• LogD (pH = 7.4): 4.5043087
• Log P: 4.5045357
• Molar Refractivity: 111.6539 cm^3
• Polarizability: 41.99401 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.7
• LOG S: -5.01
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4