5-(4-acetylphenoxymethyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 518472
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NC1CCCCC1
• InChI: InChI=1S/C19H22N2O4/c1-13(22)14-7-9-16(10-8-14)24-12-17-11-18(21-25-17)19(23)20-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,20,23)
• InChIKey: RKIWWFPSDSHDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenoxymethyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetylphenoxymethyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetylphenoxy)methyl]-N-cyclohexyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6416788
• LogD (pH = 7.4): 2.641674
• Log P: 2.6416788
• Molar Refractivity: 93.4734 cm^3
• Polarizability: 35.348797 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.7
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6