1-(azocan-1-yl)-3-[2-methoxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 847911
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: c1(n(ccn1)C)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1nccn1C
• InChI: InChI=1S/C23H36N4O3/c1-26-13-10-25-23(26)16-24-15-19-8-9-21(29-2)22(14-19)30-18-20(28)17-27-11-6-4-3-5-7-12-27/h8-10,13-14,20,24,28H,3-7,11-12,15-18H2,1-2H3
• InChIKey: OTECVISDZDRLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7165225
• LogD (pH = 7.4): 0.04695293
• Log P: 2.2469108
• Molar Refractivity: 119.3491 cm^3
• Polarizability: 46.72931 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.77
• LOG S: -2.93
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 9