2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

• ChemBase ID: 181260
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c(no1)C)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1onc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H23NO5/c1-4-5-14-10-16(17(24)12-19(14)25-3)22-21(13(2)23-28-22)15-6-7-18-20(11-15)27-9-8-26-18/h6-7,10-12,24H,4-5,8-9H2,1-3H3
• InChIKey: TZMABIVWHXUBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

Database IDs

• PubChem SID: 164237170
• PubChem CID: 16395164

CALCULATED PROPERTIES

• Acid pKa: 8.5512295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1376743
• LogD (pH = 7.4): 4.10866
• Log P: 4.1380677
• Molar Refractivity: 105.8861 cm^3
• Polarizability: 42.860836 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds