5-(3-acetylphenoxymethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 768208
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C17H20N2O5/c1-11(20)6-7-18-17(22)16-9-15(24-19-16)10-23-14-5-3-4-13(8-14)12(2)21/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,18,22)
• InChIKey: HZYFZKHKWQYGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-(3-hydroxybutyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.179139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62884104
• LogD (pH = 7.4): 0.6288347
• Log P: 0.62884116
• Molar Refractivity: 88.0357 cm^3
• Polarizability: 33.058407 Å^3
• Polar Surface Area: 101.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -2.88
• Polar Surface Area: 101.66 Å^2