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

• ChemBase ID: 214131
• Molecular Formular: C25H34N2O6
• Molecular Mass: 458.54726
• Monoisotopic Mass: 458.24168682
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCCN2CCOCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C25H34N2O6/c1-16-17(2)24(29)32-23-18-6-7-25(3,4)33-19(18)14-20(22(16)23)31-15-21(28)26-8-5-9-27-10-12-30-13-11-27/h14H,5-13,15H2,1-4H3,(H,26,28)
• InChIKey: WGYKBNOOIYHDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270041
• PubChem CID: 4869511

CALCULATED PROPERTIES

• Acid pKa: 14.930674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5862283
• LogD (pH = 7.4): 1.9527301
• Log P: 2.0993917
• Molar Refractivity: 124.8442 cm^3
• Polarizability: 48.43699 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds