3-benzyl-N-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 431904
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C1(C(=O)NC2CCOCC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C16H20N2O3/c19-16(17-13-6-8-20-9-7-13)15-11-14(18-21-15)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,17,19)
• InChIKey: XLHVRDPUVQKOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-N-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-benzyl-N-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-benzyl-N-(tetrahydro-2H-pyran-4-yl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3258609
• LogD (pH = 7.4): 1.3341542
• Log P: 1.3342611
• Molar Refractivity: 78.3853 cm^3
• Polarizability: 30.615269 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.42
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4