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

• ChemBase ID: 213391
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1c(cc(cc1)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H27NO6/c1-14-13-32-24-16(3)25-21(11-20(14)24)15(2)19(26(29)33-25)8-9-23(28)27-12-17-6-7-18(30-4)10-22(17)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,27,28)
• InChIKey: RLNITHZXTDDKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269301
• PubChem CID: 4967199

CALCULATED PROPERTIES

• Acid pKa: 14.902847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.05903
• LogD (pH = 7.4): 4.0590305
• Log P: 4.0590305
• Molar Refractivity: 124.2365 cm^3
• Polarizability: 48.6447 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds