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

• ChemBase ID: 211754
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C24H30N2O5/c1-14-17(4)30-22-16(3)23-20(13-19(14)22)15(2)18(24(28)31-23)5-6-21(27)25-7-8-26-9-11-29-12-10-26/h13H,5-12H2,1-4H3,(H,25,27)
• InChIKey: JMKKXEUWOPVHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267664
• PubChem CID: 4839053

CALCULATED PROPERTIES

• Acid pKa: 15.257248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.854516
• LogD (pH = 7.4): 2.6218243
• Log P: 2.6496053
• Molar Refractivity: 118.9408 cm^3
• Polarizability: 46.480473 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