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

• ChemBase ID: 186438
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NC(=O)NCCO
• Canonical SMILES: OCCNC(=O)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C13H16N2O6/c1-19-8-4-3-7-9(10(8)20-2)12(17)21-11(7)15-13(18)14-5-6-16/h3-4,11,16H,5-6H2,1-2H3,(H2,14,15,18)
• InChIKey: NGFHGMLQMWARQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242348
• PubChem CID: 4585457

CALCULATED PROPERTIES

• Acid pKa: 11.615232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23962337
• LogD (pH = 7.4): -0.23964651
• Log P: -0.23962307
• Molar Refractivity: 71.5612 cm^3
• Polarizability: 27.70735 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds