3-(3,5-dimethylphenoxy)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one; cyclobutanamine

• ChemBase ID: 189536
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: c12c(CN3CCCC3)c(ccc1c(=O)c(co2)Oc1cc(cc(c1)C)C)O.NC1CCC1
• Canonical SMILES: Cc1cc(cc(c1)C)Oc1coc2c(c1=O)ccc(c2CN1CCCC1)O.NC1CCC1
• InChI: InChI=1S/C22H23NO4.C4H9N/c1-14-9-15(2)11-16(10-14)27-20-13-26-22-17(21(20)25)5-6-19(24)18(22)12-23-7-3-4-8-23;5-4-2-1-3-4/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3;4H,1-3,5H2
• InChIKey: MIPRLIDWQXTSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one; cyclobutanamine
• IUPAC Traditional name: 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one; cyclobutylamine

Database IDs

• PubChem SID: 164245446
• PubChem CID: 52993657

CALCULATED PROPERTIES

• Acid pKa: 5.171663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.816602
• LogD (pH = 7.4): 2.938035
• Log P: 2.9591312
• Molar Refractivity: 105.6624 cm^3
• Polarizability: 40.007122 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cyclobutylamine salt
• Classification: Derivatives & analogs of Natural Compounds