N-{2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]ethyl}-2,2,2-trifluoroacetamide

• ChemBase ID: 741873
• Molecular Formular: C15H17F3N2O2
• Molecular Mass: 314.3028896
• Monoisotopic Mass: 314.12421245
• SMILES: C(C(=O)NCCNC(=O)CC1c2c(CC1)cccc2)(F)(F)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)14(22)20-8-7-19-13(21)9-11-6-5-10-3-1-2-4-12(10)11/h1-4,11H,5-9H2,(H,19,21)(H,20,22)
• InChIKey: IVBFVWSGZMFTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]ethyl}-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-{2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]ethyl}-2,2,2-trifluoroacetamide
• Synonyms: N-{2-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]ethyl}-2,2,2-trifluoroacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.456294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9230922
• LogD (pH = 7.4): 1.2740844
• Log P: 1.9632022
• Molar Refractivity: 74.8769 cm^3
• Polarizability: 27.863735 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.89
• LOG S: -3.11
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5