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

• ChemBase ID: 216284
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H21NO5/c1-11-13(3)25-17-10-18-15(8-14(11)17)12(2)16(20(23)26-18)9-19(22)21-4-6-24-7-5-21/h8,10H,4-7,9H2,1-3H3
• InChIKey: FSWMJANLGLRCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272194
• PubChem CID: 4914318

CALCULATED PROPERTIES

• Acid pKa: 14.696542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8966467
• LogD (pH = 7.4): 1.8966467
• Log P: 1.8966467
• Molar Refractivity: 96.1762 cm^3
• Polarizability: 37.669388 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds