5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 451827
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCC(=C)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCC(=C)C)C(=O)C
• InChI: InChI=1S/C18H20N2O5/c1-11(2)9-19-18(22)15-8-14(25-20-15)10-24-16-6-5-13(12(3)21)7-17(16)23-4/h5-8H,1,9-10H2,2-4H3,(H,19,22)
• InChIKey: PEJQVBYETSAHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-(2-methyl-2-propen-1-yl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6593481
• LogD (pH = 7.4): 1.6593419
• Log P: 1.6593482
• Molar Refractivity: 92.3671 cm^3
• Polarizability: 34.695988 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -4.18
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7