3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)amino]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 188729
• Molecular Formular: C19H17NO7
• Molecular Mass: 371.34078
• Monoisotopic Mass: 371.10050189
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(cc2c(c1)OCO2)C(=O)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1cc2OCOc2cc1C(=O)C
• InChI: InChI=1S/C19H17NO7/c1-9(21)11-6-14-15(26-8-25-14)7-12(11)20-18-10-4-5-13(23-2)17(24-3)16(10)19(22)27-18/h4-7,18,20H,8H2,1-3H3
• InChIKey: FTEXEINGASAUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)amino]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164244639
• PubChem CID: 3608967

CALCULATED PROPERTIES

• Acid pKa: 10.434149
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6438608
• LogD (pH = 7.4): 2.6434844
• Log P: 2.6438656
• Molar Refractivity: 94.7544 cm^3
• Polarizability: 36.084618 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds