2-(2-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

• ChemBase ID: 737819
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: N1(C(=O)Cn2cncc2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1cncc1
• InChI: InChI=1S/C22H21FN4O2/c23-20-4-2-1-3-17(20)12-21(28)25-19-6-5-16-7-9-27(13-18(16)11-19)22(29)14-26-10-8-24-15-26/h1-6,8,10-11,15H,7,9,12-14H2,(H,25,28)
• InChIKey: ISMCJUVINMWSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-{2-[2-(imidazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}acetamide
• Synonyms: 2-(2-fluorophenyl)-N-[2-(1H-imidazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.560978 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.873477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6521484
• LogD (pH = 7.4): 2.1165817
• Log P: 2.1759584
• Molar Refractivity: 109.3332 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.62