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

• ChemBase ID: 498808
• Molecular Formular: C22H19FN2O3
• Molecular Mass: 378.3962632
• Monoisotopic Mass: 378.1379707
• SMILES: N1(C(=O)c2cocc2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C22H19FN2O3/c23-20-4-2-1-3-16(20)12-21(26)24-19-6-5-15-7-9-25(13-18(15)11-19)22(27)17-8-10-28-14-17/h1-6,8,10-11,14H,7,9,12-13H2,(H,24,26)
• InChIKey: DZYNYVFNISZAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[2-(furan-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[2-(furan-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• Synonyms: 2-(2-fluorophenyl)-N-[2-(3-furoyl)-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): 3.3905976
• LogD (pH = 7.4): 3.3905973
• Log P: 3.3905976
• Molar Refractivity: 105.1667 cm^3
• Polarizability: 38.566246 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -5.32
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4