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

• ChemBase ID: 341620
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C1COCC1
• InChI: InChI=1S/C21H28N4O3/c1-23(18-7-12-27-15-18)21(26)19-16-28-20(22-19)14-25-10-8-24(9-11-25)13-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3
• InChIKey: SPWSDZGTAIKFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0379329
• LogD (pH = 7.4): 0.6494306
• Log P: 1.0863622
• Molar Refractivity: 107.4097 cm^3
• Polarizability: 41.29135 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.97
• LOG S: 0.2
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 6