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

• ChemBase ID: 489959
• Molecular Formular: C23H33ClN2O3
• Molecular Mass: 420.97272
• Monoisotopic Mass: 420.21797061
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1c(Cl)cccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2ccccc2Cl)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H33ClN2O3/c1-17(2)26(3)15-20(27)16-29-22-10-9-18(13-23(22)28-4)14-25-12-11-19-7-5-6-8-21(19)24/h5-10,13,17,20,25,27H,11-12,14-16H2,1-4H3
• InChIKey: MSSFBCDZFBSAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4898617
• LogD (pH = 7.4): 0.05818108
• Log P: 3.9951236
• Molar Refractivity: 119.5538 cm^3
• Polarizability: 46.9861 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.09
• LOG S: -3.51
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10