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

• ChemBase ID: 213938
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)OC(CC2)(C)C)ccc1OC
• InChI: InChI=1S/C27H31NO6/c1-16-19-13-18-8-10-27(2,3)34-22(18)15-23(19)33-26(30)20(16)14-25(29)28-11-9-17-6-7-21(31-4)24(12-17)32-5/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,28,29)
• InChIKey: SVIQUAYHRFGKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269848
• PubChem CID: 4869175

CALCULATED PROPERTIES

• Acid pKa: 14.676316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7410944
• LogD (pH = 7.4): 3.7410944
• Log P: 3.7410944
• Molar Refractivity: 128.8978 cm^3
• Polarizability: 49.828934 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds