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

• ChemBase ID: 531958
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN(Cc1ccccc1)CCO)OC
• Canonical SMILES: OCCN(Cc1ccccc1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C24H36N2O4/c1-19(2)25(3)17-22(28)18-30-24-14-21(10-11-23(24)29-4)16-26(12-13-27)15-20-8-6-5-7-9-20/h5-11,14,19,22,27-28H,12-13,15-18H2,1-4H3
• InChIKey: FOOWJMHHSASREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065974
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1714554
• LogD (pH = 7.4): 0.054593127
• Log P: 2.7953637
• Molar Refractivity: 121.581 cm^3
• Polarizability: 47.664894 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.94
• LOG S: -1.87
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 11