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

• ChemBase ID: 610453
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: N1(C(=O)C2OCCC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C22H23FN2O3/c23-19-5-2-1-4-16(19)13-21(26)24-18-8-7-15-9-10-25(14-17(15)12-18)22(27)20-6-3-11-28-20/h1-2,4-5,7-8,12,20H,3,6,9-11,13-14H2,(H,24,26)
• InChIKey: UHXFFUYWSCNJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8398097
• LogD (pH = 7.4): 2.8398097
• Log P: 2.8398097
• Molar Refractivity: 105.7225 cm^3
• Polarizability: 39.644085 Å^3
• Polar Surface Area: 58.64 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: 2.26
• LOG S: -4.52
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4