1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 480055
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-20-24(26-25(30-20)22-10-12-23(29-2)13-11-22)19-28-17-15-27(16-18-28)14-6-9-21-7-4-3-5-8-21/h3-13H,14-19H2,1-2H3/b9-6+
• InChIKey: PKKFBWOLPBXNMC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2338681
• LogD (pH = 7.4): 3.8543897
• Log P: 4.1861744
• Molar Refractivity: 132.4837 cm^3
• Polarizability: 47.383728 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.72
• LOG S: -3.3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6