5-(3-acetylphenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 610803
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H20N2O5/c1-13-7-8-17(26-13)11-22(3)20(24)19-10-18(27-21-19)12-25-16-6-4-5-15(9-16)14(2)23/h4-10H,11-12H2,1-3H3
• InChIKey: KETUQBGPMYUQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.950697
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0503654
• LogD (pH = 7.4): 2.0503654
• Log P: 2.0503654
• Molar Refractivity: 99.5091 cm^3
• Polarizability: 36.961525 Å^3
• Polar Surface Area: 85.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.39
• LOG S: -3.54
• Polar Surface Area: 85.78 Å^2
• Rotatable Bonds: 7