1-(azepan-1-yl)-3-[3-({[(2-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 572995
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N1(CC(COc2cc(CNCc3c(OC)cccc3)ccc2)O)CCCCCC1
• Canonical SMILES: COc1ccccc1CNCc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H34N2O3/c1-28-24-12-5-4-10-21(24)17-25-16-20-9-8-11-23(15-20)29-19-22(27)18-26-13-6-2-3-7-14-26/h4-5,8-12,15,22,25,27H,2-3,6-7,13-14,16-19H2,1H3
• InChIKey: DOGYXUDNGYXLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[(2-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[(2-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(3-{[(2-methoxybenzyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4037204
• LogD (pH = 7.4): 0.7422315
• Log P: 3.6239696
• Molar Refractivity: 117.5696 cm^3
• Polarizability: 46.32567 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: 3.54
• LOG S: -3.37
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9