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

• ChemBase ID: 620138
• Molecular Formular: C22H19FN2O2S
• Molecular Mass: 394.4618632
• Monoisotopic Mass: 394.11512708
• SMILES: N1(C(=O)c2cscc2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccsc1
• InChI: InChI=1S/C22H19FN2O2S/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: XMYWIPAHOWJMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• Synonyms: 2-(2-fluorophenyl)-N-[2-(3-thienylcarbonyl)-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): 4.030794
• LogD (pH = 7.4): 4.0307937
• Log P: 4.030794
• Molar Refractivity: 109.7591 cm^3
• Polarizability: 40.35478 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -6.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4