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

• ChemBase ID: 211474
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NCCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C25H32N2O5/c1-15-18(4)31-23-17(3)24-21(14-20(15)23)16(2)19(25(29)32-24)6-7-22(28)26-8-5-9-27-10-12-30-13-11-27/h14H,5-13H2,1-4H3,(H,26,28)
• InChIKey: BBUOOQKYPVSOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267384
• PubChem CID: 4838403

CALCULATED PROPERTIES

• Acid pKa: 15.353262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1964003
• LogD (pH = 7.4): 2.5629034
• Log P: 2.709565
• Molar Refractivity: 123.8062 cm^3
• Polarizability: 48.32102 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds