N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 318398
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccno1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-22(14-16-7-9-21-26-16)18(24)13-17-19(25)20-10-12-23(17)11-8-15-5-3-2-4-6-15/h2-7,9,17H,8,10-14H2,1H3,(H,20,25)
• InChIKey: DMIFILSBTOJLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-(5-isoxazolylmethyl)-N-methyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80139047
• LogD (pH = 7.4): 0.40854064
• Log P: 0.5028771
• Molar Refractivity: 98.2672 cm^3
• Polarizability: 37.475388 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: 1.35
• LOG S: -1.21
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7