N-[2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl]formamide

• ChemBase ID: 166307
• Molecular Formular: C16H25NO5
• Molecular Mass: 311.3734
• Monoisotopic Mass: 311.17327291
• SMILES: c1c(ccc(c1)OCC(CNC=O)O)COCCOC(C)C
• Canonical SMILES: O=CNCC(COc1ccc(cc1)COCCOC(C)C)O
• InChI: InChI=1S/C16H25NO5/c1-13(2)21-8-7-20-10-14-3-5-16(6-4-14)22-11-15(19)9-17-12-18/h3-6,12-13,15,19H,7-11H2,1-2H3,(H,17,18)
• InChIKey: ORRCLDMYFNBBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl]formamide
• IUPAC Traditional name: N-(2-hydroxy-3-{4-[(2-isopropoxyethoxy)methyl]phenoxy}propyl)formamide
• Synonyms: N-Desisopropyl-N-formyl Bisoprolol

Database IDs

• PubChem SID: 162260440
• PubChem CID: 71315680

CALCULATED PROPERTIES

• Acid pKa: 14.054458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.76058745
• LogD (pH = 7.4): 0.7605878
• Log P: 0.76058793
• Molar Refractivity: 83.1648 cm^3
• Polarizability: 32.65655 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290135

Bisoprolol (B510500) impurity.