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

• ChemBase ID: 187391
• Molecular Formular: C17H15NO6
• Molecular Mass: 329.3041
• Monoisotopic Mass: 329.08993721
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15NO6/c1-20-12-6-4-10-14(15(12)21-2)17(19)24-16(10)18-9-3-5-11-13(7-9)23-8-22-11/h3-7,16,18H,8H2,1-2H3
• InChIKey: PFXMQOCDRSZZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243301
• PubChem CID: 3048953

CALCULATED PROPERTIES

• Acid pKa: 12.086126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4362152
• LogD (pH = 7.4): 2.4362097
• Log P: 2.436218
• Molar Refractivity: 84.3516 cm^3
• Polarizability: 32.32036 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds