1-(2-{[(3-ethoxypropyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 783862
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCCOCC)cccc1)O
• Canonical SMILES: CCOCCCNCc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C24H34N2O3/c1-2-28-15-7-13-25-16-21-9-5-6-11-24(21)29-19-23(27)18-26-14-12-20-8-3-4-10-22(20)17-26/h3-6,8-11,23,25,27H,2,7,12-19H2,1H3
• InChIKey: QGSSNYIETXIJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-ethoxypropyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-{[(3-ethoxypropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(2-{[(3-ethoxypropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7841046
• LogD (pH = 7.4): 0.35519648
• Log P: 2.8963869
• Molar Refractivity: 118.3305 cm^3
• Polarizability: 46.262478 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: 3.44
• LOG S: -3.32
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10