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

• ChemBase ID: 715856
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: n1cn(cc1)CCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCn1cncc1
• InChI: InChI=1S/C23H36N4O3/c1-29-22-8-7-20(16-24-9-13-27-14-10-25-19-27)15-23(22)30-18-21(28)17-26-11-5-3-2-4-6-12-26/h7-8,10,14-15,19,21,24,28H,2-6,9,11-13,16-18H2,1H3
• InChIKey: DHOZEMUCJJALCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079111
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.524003
• LogD (pH = 7.4): -1.3134607
• Log P: 2.250992
• Molar Refractivity: 119.4985 cm^3
• Polarizability: 46.731556 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.7
• LOG S: -2.67
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10