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

• ChemBase ID: 190445
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c12C(=O)OC(NC(=O)NC(c3ccccc3)C)c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H20N2O5/c1-11(12-7-5-4-6-8-12)20-19(23)21-17-13-9-10-14(24-2)16(25-3)15(13)18(22)26-17/h4-11,17H,1-3H3,(H2,20,21,23)
• InChIKey: SVKIHORSZGBKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246355
• PubChem CID: 3736244

CALCULATED PROPERTIES

• Acid pKa: 11.886904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.591527
• LogD (pH = 7.4): 2.5915146
• Log P: 2.591527
• Molar Refractivity: 94.3003 cm^3
• Polarizability: 36.543564 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds