1-(azocan-1-yl)-3-[5-methoxy-2-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 677968
• Molecular Formular: C22H36N2O3S
• Molecular Mass: 408.59784
• Monoisotopic Mass: 408.24466402
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)CN1CCSCC1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CN1CCSCC1
• InChI: InChI=1S/C22H36N2O3S/c1-26-21-8-7-19(16-24-11-13-28-14-12-24)22(15-21)27-18-20(25)17-23-9-5-3-2-4-6-10-23/h7-8,15,20,25H,2-6,9-14,16-18H2,1H3
• InChIKey: CGDNDZPIICGFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[5-methoxy-2-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[5-methoxy-2-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[5-methoxy-2-(4-thiomorpholinylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9672995
• LogD (pH = 7.4): 0.8435176
• Log P: 3.0882719
• Molar Refractivity: 118.2128 cm^3
• Polarizability: 46.419926 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -2.21
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7