1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase ID: 545235
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(26-11-4-5-12-26)20-18-28-21(23-20)17-25-15-13-24(14-16-25)10-6-9-19-7-2-1-3-8-19/h1-3,6-9,18H,4-5,10-17H2/b9-6+
• InChIKey: ANQGOQIBXBUDON-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-{[4-(1-pyrrolidinylcarbonyl)-1,3-oxazol-2-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55251133
• LogD (pH = 7.4): 2.0090873
• Log P: 2.200849
• Molar Refractivity: 111.6592 cm^3
• Polarizability: 42.265495 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -1.95
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6