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

• ChemBase ID: 549974
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(n(ccn1)CC)CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1nccn1CC
• InChI: InChI=1S/C25H34N4O3/c1-4-29-13-12-27-25(29)16-26-15-21-10-11-23(31-3)24(14-21)32-19-22(30)18-28(2)17-20-8-6-5-7-9-20/h5-14,22,26,30H,4,15-19H2,1-3H3
• InChIKey: PXOVATNOZNVSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078851
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9576555
• LogD (pH = 7.4): 1.1895124
• Log P: 2.5886884
• Molar Refractivity: 127.3663 cm^3
• Polarizability: 49.687862 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.83
• LOG S: -2.92
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11