1-[benzyl(methyl)amino]-3-[4-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 553653
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: N(CC(COc1ccc(cc1)CNCCCOC(C)C)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCCOC(C)C
• InChI: InChI=1S/C24H36N2O3/c1-20(2)28-15-7-14-25-16-21-10-12-24(13-11-21)29-19-23(27)18-26(3)17-22-8-5-4-6-9-22/h4-6,8-13,20,23,25,27H,7,14-19H2,1-3H3
• InChIKey: VECPCXDVTMENFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(4-{[(3-isopropoxypropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(4-{[(3-isopropoxypropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.834846
• LogD (pH = 7.4): -0.09580297
• Log P: 3.2730732
• Molar Refractivity: 119.4397 cm^3
• Polarizability: 47.077667 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -3.25
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 13