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

• ChemBase ID: 212318
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(NCCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H30N2O5/c1-15-17(3)30-21-14-22-20(13-19(15)21)16(2)18(24(28)31-22)5-6-23(27)25-7-4-8-26-9-11-29-12-10-26/h13-14H,4-12H2,1-3H3,(H,25,27)
• InChIKey: JVDDJORIWXHYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268228
• PubChem CID: 4964637

CALCULATED PROPERTIES

• Acid pKa: 15.279394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6829789
• LogD (pH = 7.4): 2.0494819
• Log P: 2.1961436
• Molar Refractivity: 118.765 cm^3
• Polarizability: 46.5558 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