3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 792135
• Molecular Formular: C21H21F3N2O2
• Molecular Mass: 390.3988496
• Monoisotopic Mass: 390.15551258
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC(F)(F)F
• InChI: InChI=1S/C21H21F3N2O2/c1-26-17-10-6-5-9-16(17)20(19(26)28,13-15-7-3-2-4-8-15)12-11-18(27)25-14-21(22,23)24/h2-10H,11-14H2,1H3,(H,25,27)
• InChIKey: DYGQWZHTEUBKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC Traditional name: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• Synonyms: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.157796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5542061
• LogD (pH = 7.4): 3.5535433
• Log P: 3.5542147
• Molar Refractivity: 99.5087 cm^3
• Polarizability: 37.367947 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -5.32
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7