2-(4-methoxyphenoxymethyl)-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 489092
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H20N2O4/c1-14-4-3-5-15(10-14)11-21-20(23)18-12-26-19(22-18)13-25-17-8-6-16(24-2)7-9-17/h3-10,12H,11,13H2,1-2H3,(H,21,23)
• InChIKey: FODJSIHQURBZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxymethyl)-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-methoxyphenoxymethyl)-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-methoxyphenoxy)methyl]-N-(3-methylbenzyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.98348 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.192887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0954955
• LogD (pH = 7.4): 3.0954893
• Log P: 3.0954955
• Molar Refractivity: 96.8903 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -4.65