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

• ChemBase ID: 213993
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C28H33NO7/c1-6-18-14-25(31)35-27-19-9-11-28(2,3)36-21(19)15-23(26(18)27)34-16-24(30)29-12-10-17-7-8-20(32-4)22(13-17)33-5/h7-8,13-15H,6,9-12,16H2,1-5H3,(H,29,30)
• InChIKey: KVWCPNKKKARGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269903
• PubChem CID: 4869272

CALCULATED PROPERTIES

• Acid pKa: 14.730705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9860978
• LogD (pH = 7.4): 3.9860978
• Log P: 3.9860978
• Molar Refractivity: 135.4231 cm^3
• Polarizability: 52.362045 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds