N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 212759
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C24H23NO6/c1-13-12-30-20-10-21-17(8-16(13)20)14(2)18(24(27)31-21)9-23(26)25-11-15-5-6-19(28-3)22(7-15)29-4/h5-8,10,12H,9,11H2,1-4H3,(H,25,26)
• InChIKey: MJXMPGBJZINLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164268669
• PubChem CID: 2983831

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.556264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1010404
• LogD (pH = 7.4): 3.1010404
• Log P: 3.1010404
• Molar Refractivity: 114.5943 cm^3
• Polarizability: 45.04069 Å^3
• Polar Surface Area: 87.0 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds