2-chloro-N-[(2,6-difluorophenyl)methyl]-5-acetamidobenzamide

• ChemBase ID: 673398
• Molecular Formular: C16H13ClF2N2O2
• Molecular Mass: 338.7364264
• Monoisotopic Mass: 338.06336179
• SMILES: c1(C(=O)NCc2c(F)cccc2F)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1c(F)cccc1F)Cl
• InChI: InChI=1S/C16H13ClF2N2O2/c1-9(22)21-10-5-6-13(17)11(7-10)16(23)20-8-12-14(18)3-2-4-15(12)19/h2-7H,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZSOGGKULNZAHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,6-difluorophenyl)methyl]-5-acetamidobenzamide
• IUPAC Traditional name: 2-chloro-N-[(2,6-difluorophenyl)methyl]-5-acetamidobenzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(2,6-difluorobenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.048463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.899194
• LogD (pH = 7.4): 2.8991857
• Log P: 2.8991942
• Molar Refractivity: 84.7463 cm^3
• Polarizability: 30.842476 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.46
• LOG S: -3.77
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4