1-(2-chlorophenyl)-4-(dimethyl-1,3-oxazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 714040
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C16H16ClN3O3/c1-10-15(23-11(2)18-10)16(22)19-7-8-20(14(21)9-19)13-6-4-3-5-12(13)17/h3-6H,7-9H2,1-2H3
• InChIKey: WUTVNTCZXJNLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-(dimethyl-1,3-oxazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-(dimethyl-1,3-oxazole-5-carbonyl)piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.2578535
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5964358
• LogD (pH = 7.4): 0.59643656
• Log P: 0.5964367
• Molar Refractivity: 84.8625 cm^3
• Polarizability: 32.090736 Å^3
• Polar Surface Area: 66.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -2.87
• Polar Surface Area: 66.65 Å^2