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

• ChemBase ID: 822228
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C26H34N4O2/c1-3-30-14-12-27-26(30)19-28(2)16-21-7-6-10-25(15-21)32-20-24(31)18-29-13-11-22-8-4-5-9-23(22)17-29/h4-10,12,14-15,24,31H,3,11,13,16-20H2,1-2H3
• InChIKey: UFNXETGRNJMKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)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-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53998023
• LogD (pH = 7.4): 2.2683797
• Log P: 3.169296
• Molar Refractivity: 129.5074 cm^3
• Polarizability: 50.054825 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -3.64
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9