2-[(4-benzylpiperazin-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 731912
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-17-11-24-19(12-23-17)13-25-22(29)20-16-30-21(26-20)15-28-9-7-27(8-10-28)14-18-5-3-2-4-6-18/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,25,29)
• InChIKey: PYVHCYUQHGCJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.065939
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6610324
• LogD (pH = 7.4): 0.02638872
• Log P: 0.46343014
• Molar Refractivity: 113.271 cm^3
• Polarizability: 43.52334 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -2.59
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7