[2-(dimethyl-oxo-$l^{5}-azanyl)-1-phenoxyethoxy]benzene

• ChemBase ID: 75086
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: O(c1ccccc1)C(Oc1ccccc1)C[N+](C)(C)[O-]
• Canonical SMILES: [O-][N+](CC(Oc1ccccc1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C16H19NO3/c1-17(2,18)13-16(19-14-9-5-3-6-10-14)20-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3
• InChIKey: CIWNRPOALOVACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethyl-oxo-$l^{5}-azanyl)-1-phenoxyethoxy]benzene
• IUPAC Traditional name: [2-(dimethyl-oxo-$l^{5}-azanyl)-1-phenoxyethoxy]benzene
• Synonyms: Medifoxamine N-oxide

Database IDs

• MDL Number: MFCD01631218
• PubChem SID: 162040004
• PubChem CID: 2773883

CALCULATED PROPERTIES

• Acid pKa: 18.714233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797318
• LogD (pH = 7.4): 2.6797712
• Log P: 2.6797717
• Molar Refractivity: 77.875 cm^3
• Polarizability: 30.295195 Å^3
• Polar Surface Area: 45.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true