2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide

• ChemBase ID: 441280
• Molecular Formular: C15H19F3N2OS
• Molecular Mass: 332.3843696
• Monoisotopic Mass: 332.1170189
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCSC(F)(F)F)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCSC(F)(F)F
• InChI: InChI=1S/C15H19F3N2OS/c1-11(14(21)19-7-9-22-15(16,17)18)20-8-6-12-4-2-3-5-13(12)10-20/h2-5,11H,6-10H2,1H3,(H,19,21)
• InChIKey: KBRACEWFQZPRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{2-[(trifluoromethyl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0947504
• LogD (pH = 7.4): 3.420463
• Log P: 3.5508902
• Molar Refractivity: 82.5602 cm^3
• Polarizability: 31.154476 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.41
• LOG S: -5.39
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6