1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3-ethylurea

• ChemBase ID: 189821
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NC(=O)NCC
• Canonical SMILES: CCNC(=O)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C13H16N2O5/c1-4-14-13(17)15-11-7-5-6-8(18-2)10(19-3)9(7)12(16)20-11/h5-6,11H,4H2,1-3H3,(H2,14,15,17)
• InChIKey: AUQGWKSPMBKANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3-ethylurea
• IUPAC Traditional name: 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-3-ethylurea

Database IDs

• PubChem SID: 164245731
• PubChem CID: 4563183

CALCULATED PROPERTIES

• Acid pKa: 11.691064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8072867
• LogD (pH = 7.4): 0.8072672
• Log P: 0.8072869
• Molar Refractivity: 70.0175 cm^3
• Polarizability: 27.026175 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds