2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 472919
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(Cc2c(C(C1)O)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-25-17-8-6-15(7-9-17)10-11-21-20(24)14-22-12-16-4-2-3-5-18(16)19(23)13-22/h2-9,19,23H,10-14H2,1H3,(H,21,24)
• InChIKey: FTWYIWFRDXJBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6808616
• LogD (pH = 7.4): 1.7256883
• Log P: 1.7857147
• Molar Refractivity: 97.7521 cm^3
• Polarizability: 37.94525 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6