N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 643690
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccno1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-27(17-21-11-12-26-31-21)23(29)15-22-24(30)25-13-14-28(22)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,22H,13-17H2,1H3,(H,25,30)
• InChIKey: DSMQXPQWWJLHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(5-isoxazolylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74386024
• LogD (pH = 7.4): 1.7995787
• Log P: 1.8614413
• Molar Refractivity: 118.6484 cm^3
• Polarizability: 46.63048 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -1.88
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7