N-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]acetamide

• ChemBase ID: 570352
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1(cc2c(cc1)CCNC2)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C17H18N2O/c1-12(20)19-17-4-2-3-14(10-17)15-6-5-13-7-8-18-11-16(13)9-15/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,20)
• InChIKey: DEGXONQMSAYAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]acetamide
• Synonyms: N-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.70387095
• LogD (pH = 7.4): 0.4523506
• Log P: 2.456419
• Molar Refractivity: 82.6148 cm^3
• Polarizability: 32.463814 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.03
• LOG S: -2.88
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2