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

• ChemBase ID: 216623
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO4/c1-12-11-24-17-10-18-16(9-15(12)17)13(2)14(20(23)25-18)5-6-19(22)21-7-3-4-8-21/h9-11H,3-8H2,1-2H3
• InChIKey: RKJRGFKYUXYGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272533
• PubChem CID: 4914246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.765951
• LogD (pH = 7.4): 2.765952
• Log P: 2.765952
• Molar Refractivity: 94.094 cm^3
• Polarizability: 37.04643 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds