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

• ChemBase ID: 552040
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: n1cn(cc1)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCn1cncc1
• InChI: InChI=1S/C24H32N4O3/c1-27(16-20-6-4-3-5-7-20)17-22(29)18-31-24-14-21(8-9-23(24)30-2)15-25-10-12-28-13-11-26-19-28/h3-9,11,13-14,19,22,25,29H,10,12,15-18H2,1-2H3
• InChIKey: TUUZZQNHQLOXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1165943
• LogD (pH = 7.4): -0.54052866
• Log P: 2.2359617
• Molar Refractivity: 122.7671 cm^3
• Polarizability: 47.847187 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: 2.23
• LOG S: -2.66
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 12