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

• ChemBase ID: 186605
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c12C(=O)OC(NC(=O)Nc3ccccc3)c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H16N2O5/c1-22-12-9-8-11-13(14(12)23-2)16(20)24-15(11)19-17(21)18-10-6-4-3-5-7-10/h3-9,15H,1-2H3,(H2,18,19,21)
• InChIKey: OLACZKDWLCWIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242515
• PubChem CID: 3759252

CALCULATED PROPERTIES

• Acid pKa: 13.329606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4680474
• LogD (pH = 7.4): 2.468047
• Log P: 2.4680474
• Molar Refractivity: 86.8273 cm^3
• Polarizability: 32.868057 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