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

• ChemBase ID: 577789
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)CO
• InChI: InChI=1S/C23H32N4O3S/c1-31-15-9-20(17-28)24-23(29)21-18-30-22(25-21)16-27-13-11-26(12-14-27)10-5-8-19-6-3-2-4-7-19/h2-8,18,20,28H,9-17H2,1H3,(H,24,29)/b8-5+/t20-/m0/s1
• InChIKey: KUDZDOQLNAFSDF-FKIZTMCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3007691
• LogD (pH = 7.4): 1.7574478
• Log P: 1.9492769
• Molar Refractivity: 127.0213 cm^3
• Polarizability: 48.518417 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.61
• LOG S: -3.28
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 10