1-[benzyl(methyl)amino]-3-[4-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 854486
• Molecular Formular: C26H31FN2O2
• Molecular Mass: 422.5349432
• Monoisotopic Mass: 422.23695646
• SMILES: c1(c(ccc(c1)F)C)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C26H31FN2O2/c1-20-8-11-24(27)14-23(20)16-28-15-21-9-12-26(13-10-21)31-19-25(30)18-29(2)17-22-6-4-3-5-7-22/h3-14,25,28,30H,15-19H2,1-2H3
• InChIKey: HLLFVAQJJRZLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(4-{[(5-fluoro-2-methylbenzyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0303229
• LogD (pH = 7.4): 2.2591314
• Log P: 4.8673024
• Molar Refractivity: 124.2336 cm^3
• Polarizability: 48.171978 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.31
• LOG S: -4.12
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11