N-[2-(furan-2-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 519324
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCc1occc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C19H20N2O5/c1-13-5-6-17(18(10-13)23-2)25-12-15-11-16(21-26-15)19(22)20-8-7-14-4-3-9-24-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,20,22)
• InChIKey: XXTUQPMQSRONTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(2-furyl)ethyl]-5-[(2-methoxy-4-methylphenoxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4851904
• LogD (pH = 7.4): 2.485184
• Log P: 2.4851904
• Molar Refractivity: 95.4297 cm^3
• Polarizability: 35.747547 Å^3
• Polar Surface Area: 86.73 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: 1.75
• LOG S: -3.29
• Polar Surface Area: 86.73 Å^2
• Rotatable Bonds: 8