2-(2-fluorophenyl)-N-{2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

• ChemBase ID: 575704
• Molecular Formular: C24H21FN2O2S
• Molecular Mass: 420.4991432
• Monoisotopic Mass: 420.13077714
• SMILES: N1(C(=O)/C=C/c2sccc2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C24H21FN2O2S/c25-22-6-2-1-4-18(22)15-23(28)26-20-8-7-17-11-12-27(16-19(17)14-20)24(29)10-9-21-5-3-13-30-21/h1-10,13-14H,11-12,15-16H2,(H,26,28)/b10-9+
• InChIKey: JGIQVQBDUHAKFK-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-{2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-{2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}acetamide
• Synonyms: 2-(2-fluorophenyl)-N-{2-[(2E)-3-(2-thienyl)-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6684904
• LogD (pH = 7.4): 4.668491
• Log P: 4.668491
• Molar Refractivity: 119.2889 cm^3
• Polarizability: 44.059258 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: 4.1
• LOG S: -7.19
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5