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

• ChemBase ID: 566397
• Molecular Formular: C22H31ClN2O3
• Molecular Mass: 406.94614
• Monoisotopic Mass: 406.20232054
• SMILES: N(CC(COc1c(cc(cc1)CNCc1ccc(Cl)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCc2ccc(cc2)Cl)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H31ClN2O3/c1-16(2)25(3)14-20(26)15-28-21-10-7-18(11-22(21)27-4)13-24-12-17-5-8-19(23)9-6-17/h5-11,16,20,24,26H,12-15H2,1-4H3
• InChIKey: SKDABFLQZRSZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5488653
• LogD (pH = 7.4): 0.48686588
• Log P: 3.7064624
• Molar Refractivity: 114.7988 cm^3
• Polarizability: 45.21766 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.15
• LOG S: -3.37
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9