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

• ChemBase ID: 216427
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO5/c1-11-10-24-16-9-17-14(7-13(11)16)12(2)15(19(22)25-17)8-18(21)20-3-5-23-6-4-20/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: ZWWSFBWAHGKAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272337
• PubChem CID: 4914335

CALCULATED PROPERTIES

• Acid pKa: 14.696552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6970854
• LogD (pH = 7.4): 1.6970855
• Log P: 1.6970855
• Molar Refractivity: 91.0265 cm^3
• Polarizability: 35.908363 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