propan-2-yl 5-[5-(2-hydroxy-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]furan-2-carboxylate

• ChemBase ID: 183486
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2oc(C(=O)OC(C)C)cc2)c(no1)C)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1onc(c1c1ccc(o1)C(=O)OC(C)C)C
• InChI: InChI=1S/C19H19NO6/c1-10(2)24-19(22)16-8-7-15(25-16)17-11(3)20-26-18(17)13-6-5-12(23-4)9-14(13)21/h5-10,21H,1-4H3
• InChIKey: NVICOHXQPPKJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-[5-(2-hydroxy-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]furan-2-carboxylate
• IUPAC Traditional name: isopropyl 5-[5-(2-hydroxy-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164239396
• PubChem CID: 16236066

CALCULATED PROPERTIES

• Acid pKa: 8.093727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9783816
• LogD (pH = 7.4): 2.9000957
• Log P: 2.9794843
• Molar Refractivity: 94.1466 cm^3
• Polarizability: 38.099945 Å^3
• Polar Surface Area: 94.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds