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

• ChemBase ID: 398031
• Molecular Formular: C25H39N3O3
• Molecular Mass: 429.59546
• Monoisotopic Mass: 429.29914212
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CCCN(C)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(CCCN(C)C)C
• InChI: InChI=1S/C25H39N3O3/c1-26(2)14-9-15-27(3)18-22-12-13-24(30-5)25(16-22)31-20-23(29)19-28(4)17-21-10-7-6-8-11-21/h6-8,10-13,16,23,29H,9,14-15,17-20H2,1-5H3
• InChIKey: IEHREFGSWHCIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078873
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.1527166
• LogD (pH = 7.4): -0.9162352
• Log P: 2.790687
• Molar Refractivity: 129.0058 cm^3
• Polarizability: 50.430813 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.49
• LOG S: -1.21
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 12