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

• ChemBase ID: 186843
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NC(=O)N
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC(=O)N
• InChI: InChI=1S/C11H12N2O5/c1-16-6-4-3-5-7(8(6)17-2)10(14)18-9(5)13-11(12)15/h3-4,9H,1-2H3,(H3,12,13,15)
• InChIKey: NSINBJNKCZIQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242753
• PubChem CID: 5149944

CALCULATED PROPERTIES

• Acid pKa: 11.565996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22680256
• LogD (pH = 7.4): 0.22677666
• Log P: 0.22680289
• Molar Refractivity: 60.3722 cm^3
• Polarizability: 23.382809 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds