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

• ChemBase ID: 507133
• Molecular Formular: C16H22F3N3O3
• Molecular Mass: 361.3593896
• Monoisotopic Mass: 361.16132624
• SMILES: C(=O)(N(CC(F)(F)F)C(C)C)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N(C(C)C)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O3/c1-10(2)22(9-16(17,18)19)15(24)21-13-7-5-6-12(11(13)3)20-14(23)8-25-4/h5-7,10H,8-9H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: WXYHFBUFVWDYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(2-methyl-3-{[(propan-2-yl)(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC Traditional name: N-(3-{[isopropyl(2,2,2-trifluoroethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• Synonyms: N-[3-({[isopropyl(2,2,2-trifluoroethyl)amino]carbonyl}amino)-2-methylphenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6302521
• LogD (pH = 7.4): 2.6302505
• Log P: 2.6302521
• Molar Refractivity: 90.3662 cm^3
• Polarizability: 32.284256 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.29
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7