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

• ChemBase ID: 219576
• Molecular Formular: C25H36N2O5
• Molecular Mass: 444.56374
• Monoisotopic Mass: 444.26242226
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(CN(C)C)(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CC(CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)(C)C)C
• InChI: InChI=1S/C25H36N2O5/c1-15-16(2)23(29)31-22-17-9-10-25(5,6)32-18(17)11-19(21(15)22)30-12-20(28)26-13-24(3,4)14-27(7)8/h11H,9-10,12-14H2,1-8H3,(H,26,28)
• InChIKey: UKTCQQWQTLOMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275486
• PubChem CID: 16409476

CALCULATED PROPERTIES

• Acid pKa: 15.042853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.041393403
• LogD (pH = 7.4): 1.3761729
• Log P: 3.2895672
• Molar Refractivity: 124.529 cm^3
• Polarizability: 48.45084 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds