1-(azocan-1-yl)-3-(5-{[(3-ethoxypropyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase ID: 487336
• Molecular Formular: C23H40N2O4
• Molecular Mass: 408.5747
• Monoisotopic Mass: 408.29880777
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCCOCC)OC
• Canonical SMILES: CCOCCCNCc1ccc(c(c1)OCC(CN1CCCCCCC1)O)OC
• InChI: InChI=1S/C23H40N2O4/c1-3-28-15-9-12-24-17-20-10-11-22(27-2)23(16-20)29-19-21(26)18-25-13-7-5-4-6-8-14-25/h10-11,16,21,24,26H,3-9,12-15,17-19H2,1-2H3
• InChIKey: FPSQACYMJCPPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.64
• LOG S: -2.85
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 118.2155 cm^3
• Polarizability: 46.620525 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• Acid pKa: 14.079119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8097196
• LogD (pH = 7.4): -1.3310297
• Log P: 2.7138574