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

• ChemBase ID: 212601
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1cc(c(cc1)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)occ2C)ccc1OC
• InChI: InChI=1S/C26H27NO6/c1-14-13-32-24-16(3)25-19(11-18(14)24)15(2)20(26(29)33-25)12-23(28)27-9-8-17-6-7-21(30-4)22(10-17)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,27,28)
• InChIKey: IVLNPEHOQBVOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268511
• PubChem CID: 4965326

CALCULATED PROPERTIES

• Acid pKa: 14.7079935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.903123
• LogD (pH = 7.4): 3.903123
• Log P: 3.9031231
• Molar Refractivity: 124.3905 cm^3
• Polarizability: 48.647926 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