2-methoxy-5-({[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoyl}amino)benzamide

• ChemBase ID: 388677
• Molecular Formular: C14H18F3N3O3
• Molecular Mass: 333.3062296
• Monoisotopic Mass: 333.13002611
• SMILES: c1(C(=O)N)c(ccc(NC(=O)N[C@@H](C(F)(F)F)C(C)C)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N[C@@H](C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H18F3N3O3/c1-7(2)11(14(15,16)17)20-13(22)19-8-4-5-10(23-3)9(6-8)12(18)21/h4-7,11H,1-3H3,(H2,18,21)(H2,19,20,22)/t11-/m1/s1
• InChIKey: IQJROKONMSGNCX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methoxy-5-({[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoyl}amino)benzamide
• Synonyms: 2-methoxy-5-[({[(1R)-2-methyl-1-(trifluoromethyl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200059
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0532222
• LogD (pH = 7.4): 2.0532224
• Log P: 2.0532222
• Molar Refractivity: 78.9005 cm^3
• Polarizability: 28.542387 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.36
• LOG S: -3.65
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6