1-[4-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 396060
• Molecular Formular: C23H33FN2O3
• Molecular Mass: 404.5181232
• Monoisotopic Mass: 404.24752115
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1ccc(F)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)F)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H33FN2O3/c1-17(2)26(3)15-21(27)16-29-22-10-7-19(13-23(22)28-4)14-25-12-11-18-5-8-20(24)9-6-18/h5-10,13,17,21,25,27H,11-12,14-16H2,1-4H3
• InChIKey: ZIYADNQEBZUUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• Synonyms: 1-[4-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.52
• LOG S: -3.37
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.9637551
• LogD (pH = 7.4): -0.48874772
• Log P: 3.533781
• Molar Refractivity: 114.9654 cm^3
• Polarizability: 44.773705 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079121
• H Acceptors: 5