N-(4-methoxy-3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase ID: 415973
• Molecular Formular: C12H14F3N3O3
• Molecular Mass: 305.2530696
• Monoisotopic Mass: 305.09872598
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)NCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC(F)(F)F)NC(=O)C
• InChI: InChI=1S/C12H14F3N3O3/c1-7(19)17-8-3-4-10(21-2)9(5-8)18-11(20)16-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,17,19)(H2,16,18,20)
• InChIKey: CKAXNDLBDWSJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-methoxy-3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide
• Synonyms: N-[4-methoxy-3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.802513
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1362219
• LogD (pH = 7.4): 1.1362057
• Log P: 1.136222
• Molar Refractivity: 71.2707 cm^3
• Polarizability: 25.128786 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.82
• LOG S: -2.98
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5