3,5-dimethyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 216358
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO4/c1-12-11-24-17-10-18-15(8-14(12)17)13(2)16(20(23)25-18)9-19(22)21-6-4-3-5-7-21/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: DLUNJOQCGJHRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164272268
• PubChem CID: 4914334

CALCULATED PROPERTIES

• Acid pKa: 14.739226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7659519
• LogD (pH = 7.4): 2.765952
• Log P: 2.765952
• Molar Refractivity: 94.094 cm^3
• Polarizability: 37.046356 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds