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

• ChemBase ID: 862458
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(C1C(=O)NCCN1C/C=C/c1ccccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccno1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23(15-17-9-10-22-27-17)19(25)14-18-20(26)21-11-13-24(18)12-5-8-16-6-3-2-4-7-16/h2-10,18H,11-15H2,1H3,(H,21,26)/b8-5+
• InChIKey: BPUOIPLUHYQWJA-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-(5-isoxazolylmethyl)-N-methyl-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19584648
• LogD (pH = 7.4): 0.80669737
• Log P: 0.82413155
• Molar Refractivity: 103.8308 cm^3
• Polarizability: 39.21559 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: 1.63
• LOG S: -1.55
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7