N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase ID: 492448
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: n1c(noc1CN(C(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O)C)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(n1)c1ccccc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H27N5O3/c1-17-8-10-18(11-9-17)15-29-13-12-25-24(31)20(29)14-22(30)28(2)16-21-26-23(27-32-21)19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H,25,31)
• InChIKey: FRMAEDXDYHTPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• Synonyms: N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 132.5881 cm^3
• Polarizability: 46.859974 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.937011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8642623
• LogD (pH = 7.4): 2.7926261
• Log P: 2.836251

供应商提供(Chembridge)

• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -2.05