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

• ChemBase ID: 214404
• 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(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)OC
• InChI: InChI=1S/C25H27NO6/c1-14-17-10-15-8-9-25(2,3)32-21(15)13-22(17)31-24(28)18(14)12-23(27)26-19-11-16(29-4)6-7-20(19)30-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,26,27)
• InChIKey: AUFSXGLHELKNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270314
• PubChem CID: 4869953

CALCULATED PROPERTIES

• Acid pKa: 10.883851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7455268
• LogD (pH = 7.4): 3.7453866
• Log P: 3.7455285
• Molar Refractivity: 121.0886 cm^3
• Polarizability: 46.14158 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