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

• ChemBase ID: 403982
• Molecular Formular: C22H38N2O5
• Molecular Mass: 410.54752
• Monoisotopic Mass: 410.27807233
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1ccc(cc1OCC(CN1CCCCCCC1)O)OC)CCO
• InChI: InChI=1S/C22H38N2O5/c1-28-21-8-7-19(16-24(11-13-25)12-14-26)22(15-21)29-18-20(27)17-23-9-5-3-2-4-6-10-23/h7-8,15,20,25-27H,2-6,9-14,16-18H2,1H3
• InChIKey: FRCWHUBFGJAFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053437
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.075426
• LogD (pH = 7.4): -1.0829808
• Log P: 1.346909
• Molar Refractivity: 115.4373 cm^3
• Polarizability: 45.32896 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.55
• LOG S: -0.38
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 11