N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 213058
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc(c(cc1)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)occ2C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-13-12-31-23-15(3)24-18(9-17(13)23)14(2)19(25(28)32-24)10-22(27)26-11-16-6-7-20(29-4)21(8-16)30-5/h6-9,12H,10-11H2,1-5H3,(H,26,27)
• InChIKey: NUIVULBAKHFVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164268968
• PubChem CID: 4966482

CALCULATED PROPERTIES

• Acid pKa: 14.592951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.614462
• LogD (pH = 7.4): 3.614462
• Log P: 3.614462
• Molar Refractivity: 119.6355 cm^3
• Polarizability: 46.80556 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds