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

• ChemBase ID: 184747
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c(no1)C)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1onc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H15NO5/c1-10-17(11-2-5-15-16(8-11)23-7-6-22-15)18(24-19-10)13-4-3-12(20)9-14(13)21/h2-5,8-9,20-21H,6-7H2,1H3
• InChIKey: JUVYRYASMYFMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240657
• PubChem CID: 16396076

CALCULATED PROPERTIES

• Acid pKa: 8.154263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5886497
• LogD (pH = 7.4): 2.5193405
• Log P: 2.589615
• Molar Refractivity: 87.1606 cm^3
• Polarizability: 35.49353 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds