4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one

• ChemBase ID: 126271
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: O=C(c1c(OC)cc(OC)cc1OC)CCCN1CCCC1
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)OC
• InChI: InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
• InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one
• IUPAC Traditional name: lofton
• Synonyms: Buflomedil

Database IDs

• CAS Number: 55837-25-7
• PubChem SID: 162220610
• PubChem CID: 2467
• ATC CODE: C04AX20
• CHEMBL: 188921
• Chemspider ID: 2373
• Wikipedia Title: Buflomedil

CALCULATED PROPERTIES

• Acid pKa: 15.614276
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1394913
• LogD (pH = 7.4): 0.56794703
• Log P: 1.8808495
• Molar Refractivity: 86.2748 cm^3
• Polarizability: 33.4704 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true