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

• ChemBase ID: 749051
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H28N4O2S/c1-28-15-9-22-21(26)19-17-27-20(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: FWFLQBVQQJRJAX-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.236021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7152023
• LogD (pH = 7.4): 2.1719017
• Log P: 2.3637445
• Molar Refractivity: 116.3474 cm^3
• Polarizability: 44.21351 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -3.45
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8