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

• ChemBase ID: 211109
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCN1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H28N2O5/c1-14-13-29-21-16(3)22-19(12-18(14)21)15(2)17(23(27)30-22)4-5-20(26)24-6-7-25-8-10-28-11-9-25/h12-13H,4-11H2,1-3H3,(H,24,26)
• InChIKey: RPGMWZAXKRWPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267019
• PubChem CID: 4837583

CALCULATED PROPERTIES

• Acid pKa: 15.247987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6549547
• LogD (pH = 7.4): 2.4222631
• Log P: 2.450044
• Molar Refractivity: 113.7911 cm^3
• Polarizability: 44.71819 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