5-(4-acetylphenoxymethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 553153
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C23H24N2O4/c1-4-17-5-7-18(8-6-17)14-25(3)23(27)22-13-21(29-24-22)15-28-20-11-9-19(10-12-20)16(2)26/h5-13H,4,14-15H2,1-3H3
• InChIKey: HNBLGJYYRZFZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268597
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7485476
• LogD (pH = 7.4): 3.7485476
• Log P: 3.7485476
• Molar Refractivity: 111.6107 cm^3
• Polarizability: 41.880352 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -4.7
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 7