N-[3-(morpholin-4-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 213396
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30N2O5/c1-14-17(4)30-22-16(3)23-19(12-18(14)22)15(2)20(24(28)31-23)13-21(27)25-6-5-7-26-8-10-29-11-9-26/h12H,5-11,13H2,1-4H3,(H,25,27)
• InChIKey: DZYJAXYQUQITEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164269306
• PubChem CID: 4967205

CALCULATED PROPERTIES

• Acid pKa: 14.764686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7518326
• LogD (pH = 7.4): 2.1183348
• Log P: 2.2649963
• Molar Refractivity: 119.2052 cm^3
• Polarizability: 46.480404 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds