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

• ChemBase ID: 500795
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCO)CCO)ccc1)O
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)CCO
• InChI: InChI=1S/C23H32N2O4/c26-12-10-24(11-13-27)15-19-4-3-7-23(14-19)29-18-22(28)17-25-9-8-20-5-1-2-6-21(20)16-25/h1-7,14,22,26-28H,8-13,15-18H2
• InChIKey: ZUGCTNLBOZLRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.4 Å^2
• Rotatable Bonds: 11
• H Acceptors: 6
• H Donor: 3
• Log P: 2.0
• LOG S: -1.32

JChem

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.052607
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7330673
• LogD (pH = 7.4): -0.19027297
• Log P: 1.5294385
• Molar Refractivity: 115.5523 cm^3
• Polarizability: 44.953587 Å^3
• Polar Surface Area: 76.4 Å^2