methyl 2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]acetate

• ChemBase ID: 817404
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CC(=O)OC)C)cccc1)O
• Canonical SMILES: COC(=O)CN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H30N2O4/c1-24(16-23(27)28-2)13-20-9-5-6-10-22(20)29-17-21(26)15-25-12-11-18-7-3-4-8-19(18)14-25/h3-10,21,26H,11-17H2,1-2H3
• InChIKey: XJTJGXIIZXWXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]acetate
• IUPAC Traditional name: methyl 2-[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]acetate
• Synonyms: methyl N-{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42875883
• LogD (pH = 7.4): 1.7127941
• Log P: 2.53352
• Molar Refractivity: 113.8214 cm^3
• Polarizability: 44.47955 Å^3
• Polar Surface Area: 62.24 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: 3.09
• LOG S: -2.41
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9