1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperazin-2-one

• ChemBase ID: 348493
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: N1(C(=O)CN(CC2ON=C(C2)c2ccccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1CCN(CC1=O)CC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O2/c21-17-8-4-5-9-19(17)24-11-10-23(14-20(24)25)13-16-12-18(22-26-16)15-6-2-1-3-7-15/h1-9,16H,10-14H2
• InChIKey: WOZQDTSEQYTAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-5-isoxazolyl)methyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.507477
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0719438
• LogD (pH = 7.4): 3.1429741
• Log P: 3.143958
• Molar Refractivity: 100.908 cm^3
• Polarizability: 39.206326 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: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.78
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4