N-(2-acetamidophenyl)-2-{[2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino}acetamide

• ChemBase ID: 625107
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: C(C(F)(F)F)(c1occc1)NCC(=O)Nc1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CNC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C16H16F3N3O3/c1-10(23)21-11-5-2-3-6-12(11)22-14(24)9-20-15(16(17,18)19)13-7-4-8-25-13/h2-8,15,20H,9H2,1H3,(H,21,23)(H,22,24)
• InChIKey: YTQGXHGNMHCRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidophenyl)-2-{[2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(2-acetamidophenyl)-2-{[2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino}acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-{[2,2,2-trifluoro-1-(2-furyl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327207
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7564158
• LogD (pH = 7.4): 1.7566917
• Log P: 1.7567002
• Molar Refractivity: 86.0421 cm^3
• Polarizability: 31.150522 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.09
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 6