N-(3,5-dimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 213841
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)OC(CC2)(C)C)cc(c1)OC
• InChI: InChI=1S/C25H27NO6/c1-14-19-8-15-6-7-25(2,3)32-21(15)13-22(19)31-24(28)20(14)12-23(27)26-16-9-17(29-4)11-18(10-16)30-5/h8-11,13H,6-7,12H2,1-5H3,(H,26,27)
• InChIKey: COXWFSDMHMKHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269751
• PubChem CID: 4869007

CALCULATED PROPERTIES

• Acid pKa: 10.946055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.745527
• LogD (pH = 7.4): 3.7454052
• Log P: 3.7455285
• Molar Refractivity: 121.0886 cm^3
• Polarizability: 46.141254 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds