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

• ChemBase ID: 213732
• Molecular Formular: C24H32N2O6
• Molecular Mass: 444.52068
• Monoisotopic Mass: 444.22603675
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCN2CCOCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCN1CCOCC1
• InChI: InChI=1S/C24H32N2O6/c1-15-16(2)23(28)31-22-17-5-6-24(3,4)32-18(17)13-19(21(15)22)30-14-20(27)25-7-8-26-9-11-29-12-10-26/h13H,5-12,14H2,1-4H3,(H,25,27)
• InChIKey: HCERAELVUYOBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269642
• PubChem CID: 4868839

CALCULATED PROPERTIES

• Acid pKa: 14.840959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3633718
• LogD (pH = 7.4): 2.0194116
• Log P: 2.0394318
• Molar Refractivity: 119.9788 cm^3
• Polarizability: 46.601128 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds