N-[(2,6-dimethoxyphenyl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 566330
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CNC(=O)c1noc(c1)COc1cc(C)ccc1C)OC
• InChI: InChI=1S/C22H24N2O5/c1-14-8-9-15(2)21(10-14)28-13-16-11-18(24-29-16)22(25)23-12-17-19(26-3)6-5-7-20(17)27-4/h5-11H,12-13H2,1-4H3,(H,23,25)
• InChIKey: DBSYGVPSNALPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dimethoxyphenyl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2,6-dimethoxyphenyl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,6-dimethoxybenzyl)-5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7207341
• LogD (pH = 7.4): 3.720732
• Log P: 3.7207344
• Molar Refractivity: 109.6778 cm^3
• Polarizability: 41.28387 Å^3
• Polar Surface Area: 82.82 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: 4.31
• LOG S: -5.92
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6