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

• ChemBase ID: 196620
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-14-13-31-21-11-22-19(10-18(14)21)15(2)17(25(28)32-22)6-8-24(27)26-12-16-5-7-20(29-3)23(9-16)30-4/h5,7,9-11,13H,6,8,12H2,1-4H3,(H,26,27)
• InChIKey: KSGPKSKWCYQRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252530
• PubChem CID: 1749267

CALCULATED PROPERTIES

• Acid pKa: 14.836765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5456088
• LogD (pH = 7.4): 3.545609
• Log P: 3.545609
• Molar Refractivity: 119.1953 cm^3
• Polarizability: 46.88082 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