2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3,3,3-trifluoropropyl)acetamide

• ChemBase ID: 733704
• Molecular Formular: C21H21F3N2O2
• Molecular Mass: 390.3988496
• Monoisotopic Mass: 390.15551258
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCC(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCC(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)14-18(27)25-12-11-21(22,23)24/h2-10H,11-14H2,1H3,(H,25,27)
• InChIKey: TZCANYGMYMIUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2832716
• LogD (pH = 7.4): 3.2832716
• Log P: 3.2832716
• Molar Refractivity: 99.3595 cm^3
• Polarizability: 37.36748 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: 3.45
• LOG S: -4.99
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7