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

• ChemBase ID: 696979
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-26(4-2)22(27)20-18-28-21(23-20)17-25-15-13-24(14-16-25)12-8-11-19-9-6-5-7-10-19/h5-11,18H,3-4,12-17H2,1-2H3/b11-8+
• InChIKey: FBRFCWPBPIEEDJ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86032665
• LogD (pH = 7.4): 2.3169045
• Log P: 2.5086675
• Molar Refractivity: 113.6154 cm^3
• Polarizability: 42.99511 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -2.81
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 8