1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl](nitroso)amino}ethan-1-ol

• ChemBase ID: 175490
• Molecular Formular: C22H24F2N2O5
• Molecular Mass: 434.4331664
• Monoisotopic Mass: 434.16532832
• SMILES: c1cc(cc2c1OC(CC2)C(CN(CC(C1CCc2c(O1)ccc(c2)F)O)N=O)O)F
• Canonical SMILES: O=NN(CC(C1CCc2c(O1)ccc(c2)F)O)CC(C1CCc2c(O1)ccc(c2)F)O
• InChI: InChI=1S/C22H24F2N2O5/c23-15-3-7-19-13(9-15)1-5-21(30-19)17(27)11-26(25-29)12-18(28)22-6-2-14-10-16(24)4-8-20(14)31-22/h3-4,7-10,17-18,21-22,27-28H,1-2,5-6,11-12H2
• InChIKey: TXDRIMZKXCWKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl](nitroso)amino}ethan-1-ol
• IUPAC Traditional name: 1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl](nitroso)amino}ethanol
• Synonyms: N-Nitroso Nebivolol

Database IDs

• PubChem SID: 164231400
• PubChem CID: 71751137

CALCULATED PROPERTIES

• Acid pKa: 13.4394045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.439576
• LogD (pH = 7.4): 3.439891
• Log P: 3.4398954
• Molar Refractivity: 108.6743 cm^3
• Polarizability: 41.278225 Å^3
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - N531900

Nebivolol (N387900) derivative, A β1-Adrenergic blocker.