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

• ChemBase ID: 219392
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C27H29NO6/c1-14-11-22-25(26-24(14)15(2)17(4)33-26)16(3)19(27(30)34-22)13-23(29)28-10-9-18-7-8-20(31-5)21(12-18)32-6/h7-8,11-12H,9-10,13H2,1-6H3,(H,28,29)
• InChIKey: KVOFLNGZJFWGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275302
• PubChem CID: 4914361

CALCULATED PROPERTIES

• Acid pKa: 14.659185
• 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: 50.411118 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