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

• ChemBase ID: 863788
• Molecular Formular: C26H41N3O3
• Molecular Mass: 443.62204
• Monoisotopic Mass: 443.31479219
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CCN(CC)CC)C)OC
• Canonical SMILES: CCN(CCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)C)CC
• InChI: InChI=1S/C26H41N3O3/c1-6-29(7-2)16-15-27(3)19-23-13-14-25(31-5)26(17-23)32-21-24(30)20-28(4)18-22-11-9-8-10-12-22/h8-14,17,24,30H,6-7,15-16,18-21H2,1-5H3
• InChIKey: OGEIYOQQBBHYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0258632
• LogD (pH = 7.4): -0.006369953
• Log P: 3.444343
• Molar Refractivity: 133.6376 cm^3
• Polarizability: 52.27581 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.28
• LOG S: -1.42
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11