2-{benzyl[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxy(1,1-2H2)ethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)(2,2-2H2)ethan-1-ol

• ChemBase ID: 161655
• Molecular Formular: C29H31F2NO4
• Molecular Mass: 495.5575464
• Monoisotopic Mass: 495.22211492
• SMILES: c1cc(cc2c1OC(CC2)C(CN(CC(C1CCc2c(O1)ccc(c2)F)O)Cc1ccccc1)O)F
• Canonical SMILES: OC(C1CCc2c(O1)ccc(c2)F)CN(Cc1ccccc1)CC(C1CCc2c(O1)ccc(c2)F)O
• InChI: InChI=1S/C29H31F2NO4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2
• InChIKey: STEPXTPIBUXRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{benzyl[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxy(1,1-^2H₂)ethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)(2,2-^2H₂)ethan-1-ol
• IUPAC Traditional name: 2-{benzyl[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxy(1,1-^2H₂)ethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)(2,2-^2H₂)ethanol
• Synonyms: α,α'-[[(Phenylmethyl)imino]bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol-d4; rac N-Benzyl Nebivolol-d4

Database IDs

• PubChem SID: 162255790
• PubChem CID: 71313864

CALCULATED PROPERTIES

• Acid pKa: 13.511308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5099633
• LogD (pH = 7.4): 4.2731
• Log P: 5.315924
• Molar Refractivity: 133.2245 cm^3
• Polarizability: 51.608036 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - B285732

Protected, labelled Nebivolol.