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

• ChemBase ID: 460526
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)O
• InChI: InChI=1S/C22H30N4O3/c1-2-19(27)15-23-22(28)20-17-29-21(24-20)16-26-13-11-25(12-14-26)10-6-9-18-7-4-3-5-8-18/h3-9,17,19,27H,2,10-16H2,1H3,(H,23,28)/b9-6+
• InChIKey: HLHXRKVILQHSCE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17183857
• LogD (pH = 7.4): 1.6285313
• Log P: 1.8203709
• Molar Refractivity: 114.4566 cm^3
• Polarizability: 43.616013 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.47
• LOG S: -2.83
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 8