2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 329341
• Molecular Formular: C22H21FN4O3
• Molecular Mass: 408.4255432
• Monoisotopic Mass: 408.15976877
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2ON=C(C2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H21FN4O3/c23-16-5-3-4-15(12-16)13-17-14-20(30-25-17)21(28)26-8-10-27(11-9-26)22-24-18-6-1-2-7-19(18)29-22/h1-7,12,20H,8-11,13-14H2
• InChIKey: GBBSXPXIUBIHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -3.98
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 107.7099 cm^3
• Polarizability: 41.973484 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.359477
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5069792
• LogD (pH = 7.4): 3.5085423
• Log P: 3.5085623