2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 218775
• Molecular Formular: C29H25NO7
• Molecular Mass: 499.5113
• Monoisotopic Mass: 499.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)occ2c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C29H25NO7/c1-16-19-12-21-22(17-8-6-5-7-9-17)15-36-23(21)14-24(19)37-29(32)20(16)13-27(31)30-18-10-25(33-2)28(35-4)26(11-18)34-3/h5-12,14-15H,13H2,1-4H3,(H,30,31)
• InChIKey: TYOOFPSRZWTUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164274685
• PubChem CID: 16408723

CALCULATED PROPERTIES

• Acid pKa: 10.938546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.370267
• LogD (pH = 7.4): 4.370143
• Log P: 4.3702683
• Molar Refractivity: 138.0983 cm^3
• Polarizability: 54.89532 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds