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

• ChemBase ID: 441301
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCO)CC)ccc1)O
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)CC
• InChI: InChI=1S/C23H32N2O3/c1-2-24(12-13-26)15-19-6-5-9-23(14-19)28-18-22(27)17-25-11-10-20-7-3-4-8-21(20)16-25/h3-9,14,22,26-27H,2,10-13,15-18H2,1H3
• InChIKey: OSYJOLRMAWPSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[ethyl(2-hydroxyethyl)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-(3-{[ethyl(2-hydroxyethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-{[ethyl(2-hydroxyethyl)amino]methyl}phenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0754716
• LogD (pH = 7.4): 0.39056173
• Log P: 2.5763485
• Molar Refractivity: 114.0086 cm^3
• Polarizability: 44.343887 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.93
• LOG S: -4.35
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 10