N-[2-(benzyloxy)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 865920
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(noc(c1)CCC)C(=O)NCCOCc1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-2-6-14-11-15(18-21-14)16(19)17-9-10-20-12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,17,19)
• InChIKey: UDIQGVLFVOLBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(benzyloxy)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(benzyloxy)ethyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.386185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6421077
• LogD (pH = 7.4): 2.642104
• Log P: 2.642108
• Molar Refractivity: 81.0339 cm^3
• Polarizability: 30.42023 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.34
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8