N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214500
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCc1cc(c(cc1)OC)OC)C)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C26H27NO6/c1-14-10-21-24(25-23(14)15(2)13-32-25)16(3)18(26(29)33-21)12-22(28)27-9-8-17-6-7-19(30-4)20(11-17)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,27,28)
• InChIKey: TVVFVJUKZOPKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270410
• PubChem CID: 4967706

CALCULATED PROPERTIES

• Acid pKa: 14.642843
• 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: 48.648502 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