N-(2-propanoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 693900
• Molecular Formular: C20H19F3N2O2
• Molecular Mass: 376.3722696
• Monoisotopic Mass: 376.13986252
• SMILES: N1(C(=O)CC)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-2-18(26)25-10-9-13-5-8-17(11-15(13)12-25)24-19(27)14-3-6-16(7-4-14)20(21,22)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,27)
• InChIKey: BKZUSUCWNSQJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-propanoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8516946
• LogD (pH = 7.4): 3.8516943
• Log P: 3.8516946
• Molar Refractivity: 98.3156 cm^3
• Polarizability: 35.50261 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: 3.63
• LOG S: -5.04
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4