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

• ChemBase ID: 412353
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: n1c(cc(o1)CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-16(2)19-13-18(29-25-19)15-24-21(27)14-20-22(28)23-10-12-26(20)11-6-9-17-7-4-3-5-8-17/h3-9,13,16,20H,10-12,14-15H2,1-2H3,(H,23,28)(H,24,27)/b9-6+
• InChIKey: CWNRKQHDUCBIRZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.302432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3778278
• LogD (pH = 7.4): 1.9594437
• Log P: 1.9753478
• Molar Refractivity: 112.727 cm^3
• Polarizability: 42.813587 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -2.98
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7