5-(3,4-dimethylphenoxymethyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 333730
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O4/c1-11(2)17(9-21)19-18(22)16-8-15(24-20-16)10-23-14-6-5-12(3)13(4)7-14/h5-8,11,17,21H,9-10H2,1-4H3,(H,19,22)
• InChIKey: NKISLDIGZCFDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-N-[1-(hydroxymethyl)-2-methylpropyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.925572
• LogD (pH = 7.4): 2.9255667
• Log P: 2.925572
• Molar Refractivity: 91.8455 cm^3
• Polarizability: 34.647038 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -4.41
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6