2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide

• ChemBase ID: 724596
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(c2c(CNCC2)ccc1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H18N2O2/c18-17(20)11-21-14-5-1-3-12(9-14)15-6-2-4-13-10-19-8-7-16(13)15/h1-6,9,19H,7-8,10-11H2,(H2,18,20)
• InChIKey: JJMNHENKPUUVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide
• Synonyms: 2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4301904
• LogD (pH = 7.4): -0.2828703
• Log P: 1.732078
• Molar Refractivity: 82.1218 cm^3
• Polarizability: 33.109512 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -2.58
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4