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

• ChemBase ID: 402306
• Molecular Formular: C26H23FN2O2
• Molecular Mass: 414.4714232
• Monoisotopic Mass: 414.17435621
• SMILES: N1(C(=O)c2ccc(C=C)cc2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C26H23FN2O2/c1-2-18-7-9-20(10-8-18)26(31)29-14-13-19-11-12-23(15-22(19)17-29)28-25(30)16-21-5-3-4-6-24(21)27/h2-12,15H,1,13-14,16-17H2,(H,28,30)
• InChIKey: HKKBALXXMYTRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethenylbenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[2-(4-ethenylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• Synonyms: 2-(2-fluorophenyl)-N-[2-(4-vinylbenzoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.987054
• LogD (pH = 7.4): 4.987054
• Log P: 4.987054
• Molar Refractivity: 122.3396 cm^3
• Polarizability: 45.177143 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -7.08
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5