N-[(3,4-dimethoxyphenyl)methyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 214182
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H29NO7/c1-15-10-23(29)33-25-17-8-9-26(2,3)34-19(17)12-21(24(15)25)32-14-22(28)27-13-16-6-7-18(30-4)20(11-16)31-5/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,27,28)
• InChIKey: GZSQEKMGYKUTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270092
• PubChem CID: 4869597

CALCULATED PROPERTIES

• Acid pKa: 13.758027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.252868
• LogD (pH = 7.4): 3.2528677
• Log P: 3.252868
• Molar Refractivity: 126.0671 cm^3
• Polarizability: 48.68718 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds