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

• ChemBase ID: 218461
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1cc(c(cc1)OC)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C27H29NO6/c1-14-17(4)33-25-16(3)26-20(12-19(14)25)15(2)21(27(30)34-26)13-24(29)28-10-9-18-7-8-22(31-5)23(11-18)32-6/h7-8,11-12H,9-10,13H2,1-6H3,(H,28,29)
• InChIKey: FVIUJCFPTXXUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274371
• PubChem CID: 4914315

CALCULATED PROPERTIES

• Acid pKa: 14.691137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1026845
• LogD (pH = 7.4): 4.1026845
• Log P: 4.1026845
• Molar Refractivity: 129.5402 cm^3
• Polarizability: 50.410557 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