ethyl 4,4,4-trifluoro-3-{2-[(4-methylphenyl)carbamoyl]acetamido}butanoate

• ChemBase ID: 389134
• Molecular Formular: C16H19F3N2O4
• Molecular Mass: 360.3282696
• Monoisotopic Mass: 360.12969176
• SMILES: C(C(CC(=O)OCC)NC(=O)CC(=O)Nc1ccc(cc1)C)(F)(F)F
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)NC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H19F3N2O4/c1-3-25-15(24)8-12(16(17,18)19)21-14(23)9-13(22)20-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: PSPJWJURKMMVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-{2-[(4-methylphenyl)carbamoyl]acetamido}butanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-{2-[(4-methylphenyl)carbamoyl]acetamido}butanoate
• Synonyms: ethyl 4,4,4-trifluoro-3-({3-[(4-methylphenyl)amino]-3-oxopropanoyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.559123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2658672
• LogD (pH = 7.4): 2.2632437
• Log P: 2.2659009
• Molar Refractivity: 84.4472 cm^3
• Polarizability: 31.300245 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.28
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8