2-bromo-N-{2-[4-({2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}amino)-4-methylcyclohexyl]propan-2-yl}acetamide

• ChemBase ID: 126250
• Molecular Formular: C24H37BrN2O3
• Molecular Mass: 481.46618
• Monoisotopic Mass: 480.19875505
• SMILES: CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COc1ccccc1CC=C
• Canonical SMILES: C=CCc1ccccc1OCC(CNC1(C)CCC(CC1)C(NC(=O)CBr)(C)C)O
• InChI: InChI=1S/C24H37BrN2O3/c1-5-8-18-9-6-7-10-21(18)30-17-20(28)16-26-24(4)13-11-19(12-14-24)23(2,3)27-22(29)15-25/h5-7,9-10,19-20,26,28H,1,8,11-17H2,2-4H3,(H,27,29)
• InChIKey: UAXZWLFRPNDCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{2-[4-({2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}amino)-4-methylcyclohexyl]propan-2-yl}acetamide
• IUPAC Traditional name: bromoacetylalprenololmenthane
• Synonyms: Bromoacetylalprenololmenthane

Database IDs

• CAS Number: 76298-89-0
• PubChem SID: 162220589
• PubChem CID: 127126
• CHEMBL: 46136
• Chemspider ID: 112852
• MeSH Name: Bromoacetylalprenololmenthane
• Wikipedia Title: Bromoacetylalprenololmenthane

CALCULATED PROPERTIES

• Acid pKa: 13.318301
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8389214
• LogD (pH = 7.4): 1.5173604
• Log P: 4.059504
• Molar Refractivity: 125.4431 cm^3
• Polarizability: 49.140152 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.14
• pKa: 13.844
• pKb: 0.153