2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

• ChemBase ID: 219059
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H26N2O4/c1-4-24-7-5-6-15(24)11-23-21(25)9-18-14(3)17-8-16-13(2)12-27-19(16)10-20(17)28-22(18)26/h8,10,12,15H,4-7,9,11H2,1-3H3,(H,23,25)
• InChIKey: TXNKKGHFIPXTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

Database IDs

• PubChem SID: 164274969
• PubChem CID: 16408983

CALCULATED PROPERTIES

• Acid pKa: 14.7549925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6012433
• LogD (pH = 7.4): 1.0453322
• Log P: 2.5329268
• Molar Refractivity: 107.0342 cm^3
• Polarizability: 42.2567 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds