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

• ChemBase ID: 711637
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c12c(c3ccc(OCC(=O)N)cc3)cccc1CNCC2
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H18N2O2/c18-17(20)11-21-14-6-4-12(5-7-14)15-3-1-2-13-10-19-9-8-16(13)15/h1-7,19H,8-11H2,(H2,18,20)
• InChIKey: ADOZKSHKTQLQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.546976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4315248
• LogD (pH = 7.4): -0.2903385
• Log P: 1.732078
• Molar Refractivity: 82.1218 cm^3
• Polarizability: 33.10671 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: 1.6
• LOG S: -2.63
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4