ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-5-methyl-1,2-oxazol-4-yl]furan-2-carboxylate

• ChemBase ID: 202545
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(noc1C)c1c(cc(c(c1)CCC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)onc1c1cc(CCC)c(cc1O)OC
• InChI: InChI=1S/C21H23NO6/c1-5-7-13-10-14(15(23)11-18(13)25-4)20-19(12(3)28-22-20)16-8-9-17(27-16)21(24)26-6-2/h8-11,23H,5-7H2,1-4H3
• InChIKey: DYFSUAOOKDGWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-5-methyl-1,2-oxazol-4-yl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-5-methyl-1,2-oxazol-4-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164258455
• PubChem CID: 16400219

CALCULATED PROPERTIES

• Acid pKa: 8.653818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4992046
• LogD (pH = 7.4): 4.4761195
• Log P: 4.4995084
• Molar Refractivity: 104.2797 cm^3
• Polarizability: 41.701492 Å^3
• Polar Surface Area: 94.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds