N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 400972
• Molecular Formular: C21H25N7O3
• Molecular Mass: 423.4683
• Monoisotopic Mass: 423.2018877
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H25N7O3/c29-20(22-13-18-24-21(30)26-25-18)17-15-31-19(23-17)14-28-11-9-27(10-12-28)8-4-7-16-5-2-1-3-6-16/h1-7,15H,8-14H2,(H,22,29)(H2,24,25,26,30)/b7-4+
• InChIKey: AYKZZTZKFNQORJ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.436285
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9354546
• LogD (pH = 7.4): 0.484688
• Log P: 0.5274839
• Molar Refractivity: 115.828 cm^3
• Polarizability: 43.53879 Å^3
• Polar Surface Area: 115.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.3
• LOG S: -2.49
• Polar Surface Area: 123.15 Å^2
• Rotatable Bonds: 8