8-[(dimethylamino)methyl]-7-hydroxy-4-propyl-2H-chromen-2-one

• ChemBase ID: 195864
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c12c(c(ccc1c(cc(=O)o2)CCC)O)CN(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C15H19NO3/c1-4-5-10-8-14(18)19-15-11(10)6-7-13(17)12(15)9-16(2)3/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: NLNXDAFYJKVSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-4-propylchromen-2-one

Database IDs

• PubChem SID: 164251774
• PubChem CID: 5360368

CALCULATED PROPERTIES

• Acid pKa: 6.6069293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2556243
• LogD (pH = 7.4): 1.2881649
• Log P: 1.2936381
• Molar Refractivity: 75.5562 cm^3
• Polarizability: 28.870415 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds