1-(azocan-1-yl)-3-[2-methoxy-5-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 852547
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCc1c(C)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1ccccc1C
• InChI: InChI=1S/C26H38N2O3/c1-21-10-6-7-11-23(21)18-27-17-22-12-13-25(30-2)26(16-22)31-20-24(29)19-28-14-8-4-3-5-9-15-28/h6-7,10-13,16,24,27,29H,3-5,8-9,14-15,17-20H2,1-2H3
• InChIKey: AXJAXUJYIFDBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(2-methoxy-5-{[(2-methylbenzyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7925678
• LogD (pH = 7.4): 1.0655243
• Log P: 4.5819597
• Molar Refractivity: 127.2118 cm^3
• Polarizability: 49.9382 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.37
• LOG S: -3.82
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9