N-(2-methylprop-2-en-1-yl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 648645
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCC(=C)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCC(=C)C
• InChI: InChI=1S/C22H28N4O2/c1-18(2)15-23-22(27)20-17-28-21(24-20)16-26-13-11-25(12-14-26)10-6-9-19-7-4-3-5-8-19/h3-9,17H,1,10-16H2,2H3,(H,23,27)/b9-6+
• InChIKey: GADVKAVEJMVOHT-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylprop-2-en-1-yl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylprop-2-en-1-yl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(2-methyl-2-propen-1-yl)-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8974716
• LogD (pH = 7.4): 2.3541539
• Log P: 2.5459867
• Molar Refractivity: 112.6662 cm^3
• Polarizability: 42.754967 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -3.24
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8