2,3,5-trimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 216289
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO5/c1-12-14(3)26-18-11-19-17(10-16(12)18)13(2)15(21(24)27-19)4-5-20(23)22-6-8-25-9-7-22/h10-11H,4-9H2,1-3H3
• InChIKey: LSXLZNKZIRLGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2,3,5-trimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164272199
• PubChem CID: 4914256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3412147
• LogD (pH = 7.4): 2.3412154
• Log P: 2.3412154
• Molar Refractivity: 100.7772 cm^3
• Polarizability: 39.50821 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds