3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 198467
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17NO6/c1-21-13-6-4-11-15(16(13)22-2)18(20)25-17(11)19-10-3-5-12-14(9-10)24-8-7-23-12/h3-6,9,17,19H,7-8H2,1-2H3
• InChIKey: QWFUQWSZABBLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164254377
• PubChem CID: 3048956

CALCULATED PROPERTIES

• Acid pKa: 12.204063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3261132
• LogD (pH = 7.4): 2.3261106
• Log P: 2.326117
• Molar Refractivity: 89.5421 cm^3
• Polarizability: 34.152996 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