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

• ChemBase ID: 536583
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-27-15-9-22-21(26)19-17-28-20(23-19)16-25-13-11-24(12-14-25)10-5-8-18-6-3-2-4-7-18/h2-8,17H,9-16H2,1H3,(H,22,26)/b8-5+
• InChIKey: ASBWNQGLNAMXSI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -2.29

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.2168865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12413396
• LogD (pH = 7.4): 1.3325598
• Log P: 1.5244
• Molar Refractivity: 110.265 cm^3
• Polarizability: 41.84807 Å^3
• Polar Surface Area: 70.84 Å^2