N-{3-acetyl-4-[dihydroxy(2H5)propoxy]phenyl}butanamide

• ChemBase ID: 166309
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1c(ccc(c1C(=O)C)OCC(CO)O)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CO)O
• InChI: InChI=1S/C15H21NO5/c1-3-4-15(20)16-11-5-6-14(13(7-11)10(2)18)21-9-12(19)8-17/h5-7,12,17,19H,3-4,8-9H2,1-2H3,(H,16,20)
• InChIKey: WTQWBNBPVIGMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-acetyl-4-[dihydroxy(^2H₅)propoxy]phenyl}butanamide
• IUPAC Traditional name: N-{3-acetyl-4-[dihydroxy(^2H₅)propoxy]phenyl}butanamide
• Synonyms: N-[3-Acetyl-4-[(2RS)-2,3-dihydroxypropoxy-d5)phenyl]butanamide; (+/-)-N-[3-Acetyl-4-(2,3-dihydroxypropoxy-d5)phenyl]butanamide; rac Des(isopropylamino) Acebutolol-d5 Diol

Database IDs

• PubChem SID: 162260442
• PubChem CID: 71315681

CALCULATED PROPERTIES

• Acid pKa: 13.555481
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43559998
• LogD (pH = 7.4): 0.43559968
• Log P: 0.43559998
• Molar Refractivity: 79.2697 cm^3
• Polarizability: 30.115896 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290142

Labelled Acebutolol (A123800) impurity.