N-(2H-1,3-benzodioxol-5-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 217074
• Molecular Formular: C22H17NO6
• Molecular Mass: 391.37348
• Monoisotopic Mass: 391.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17NO6/c1-11-9-26-18-8-19-15(6-14(11)18)12(2)16(22(25)29-19)7-21(24)23-13-3-4-17-20(5-13)28-10-27-17/h3-6,8-9H,7,10H2,1-2H3,(H,23,24)
• InChIKey: WESLURKYIHZSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164272984
• PubChem CID: 4869044

CALCULATED PROPERTIES

• Acid pKa: 10.942952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3327103
• LogD (pH = 7.4): 3.3325875
• Log P: 3.3327117
• Molar Refractivity: 104.3806 cm^3
• Polarizability: 40.627056 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds