N-[2-(pent-4-enoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide

• ChemBase ID: 654846
• Molecular Formular: C22H21F3N2O2
• Molecular Mass: 402.4095496
• Monoisotopic Mass: 402.15551258
• SMILES: N1(C(=O)CCC=C)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O2/c1-2-3-4-20(28)27-12-11-15-7-10-19(13-17(15)14-27)26-21(29)16-5-8-18(9-6-16)22(23,24)25/h2,5-10,13H,1,3-4,11-12,14H2,(H,26,29)
• InChIKey: FJVLZYVEUPWHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pent-4-enoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[2-(pent-4-enoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• Synonyms: N-[2-(4-pentenoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.436844
• LogD (pH = 7.4): 4.4368434
• Log P: 4.436844
• Molar Refractivity: 107.5617 cm^3
• Polarizability: 38.90273 Å^3
• Polar Surface Area: 49.41 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: 3.49
• LOG S: -6.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5