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

• ChemBase ID: 214591
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCc2cc(c(cc2)OC)OC)OC(CC1)(C)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(C)c(=O)o2
• InChI: InChI=1S/C27H31NO7/c1-15-16(2)26(30)34-25-18-9-10-27(3,4)35-20(18)12-22(24(15)25)33-14-23(29)28-13-17-7-8-19(31-5)21(11-17)32-6/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,28,29)
• InChIKey: NPQBHQAOMXZVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270501
• PubChem CID: 4967887

CALCULATED PROPERTIES

• Acid pKa: 13.804242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6484184
• LogD (pH = 7.4): 3.6484182
• Log P: 3.6484184
• Molar Refractivity: 130.4242 cm^3
• Polarizability: 50.52311 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