1-(azocan-1-yl)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 487656
• Molecular Formular: C23H36N4O5
• Molecular Mass: 448.55574
• Monoisotopic Mass: 448.26857027
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCOc1nonc1C
• InChI: InChI=1S/C23H36N4O5/c1-18-23(26-32-25-18)30-13-10-24-15-19-8-9-21(29-2)22(14-19)31-17-20(28)16-27-11-6-4-3-5-7-12-27/h8-9,14,20,24,28H,3-7,10-13,15-17H2,1-2H3
• InChIKey: MUSMVCWJJBOZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07911
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.9934406
• LogD (pH = 7.4): -1.0451114
• Log P: 2.3027878
• Molar Refractivity: 123.3858 cm^3
• Polarizability: 47.582035 Å^3
• Polar Surface Area: 102.11 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 4.1
• LOG S: -2.96
• Polar Surface Area: 102.11 Å^2
• Rotatable Bonds: 11