1-[benzyl(methyl)amino]-3-[4-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 766659
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: n1cn(cc1)CCNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCn1cncc1
• InChI: InChI=1S/C23H30N4O2/c1-26(16-21-5-3-2-4-6-21)17-22(28)18-29-23-9-7-20(8-10-23)15-24-11-13-27-14-12-25-19-27/h2-10,12,14,19,22,24,28H,11,13,15-18H2,1H3
• InChIKey: XGMSYXSTRBEUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[2-(imidazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0204263
• LogD (pH = 7.4): -0.5160287
• Log P: 2.393633
• Molar Refractivity: 116.3039 cm^3
• Polarizability: 45.338394 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.49
• LOG S: -2.68
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12