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

• ChemBase ID: 183573
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c1(c(c2cc3c(OCCO3)cc2)cno1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1oncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H15NO5/c1-21-12-3-4-13(15(20)9-12)18-14(10-19-24-18)11-2-5-16-17(8-11)23-7-6-22-16/h2-5,8-10,20H,6-7H2,1H3
• InChIKey: OSWLTZMTCWQHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239483
• PubChem CID: 16395738

CALCULATED PROPERTIES

• Acid pKa: 8.172814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6032238
• LogD (pH = 7.4): 2.5369778
• Log P: 2.604139
• Molar Refractivity: 87.0514 cm^3
• Polarizability: 35.646706 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds