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

• ChemBase ID: 212032
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccc(cc1)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H27NO5/c1-15-14-31-24-17(3)25-22(13-21(15)24)16(2)20(26(29)32-25)9-10-23(28)27-12-11-18-5-7-19(30-4)8-6-18/h5-8,13-14H,9-12H2,1-4H3,(H,27,28)
• InChIKey: MIVVLOJCELFARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267942
• PubChem CID: 4839645

CALCULATED PROPERTIES

• Acid pKa: 15.222308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5053625
• LogD (pH = 7.4): 4.505363
• Log P: 4.505363
• Molar Refractivity: 122.5283 cm^3
• Polarizability: 47.970158 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds