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

• ChemBase ID: 218949
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C21H28N2O5/c1-13-10-18(25)27-20-14-6-7-21(2,3)28-15(14)11-16(19(13)20)26-12-17(24)22-8-9-23(4)5/h10-11H,6-9,12H2,1-5H3,(H,22,24)
• InChIKey: MVAPHPPYHGBCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274859
• PubChem CID: 16408885

CALCULATED PROPERTIES

• Acid pKa: 14.840183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0257214
• LogD (pH = 7.4): 0.72278106
• Log P: 1.8623818
• Molar Refractivity: 106.5472 cm^3
• Polarizability: 41.098854 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds