2-chloro-5-acetamido-N-(1-fluoro-3-phenylpropan-2-yl)benzamide

• ChemBase ID: 581521
• Molecular Formular: C18H18ClFN2O2
• Molecular Mass: 348.7991232
• Monoisotopic Mass: 348.10408373
• SMILES: c1(C(=O)NC(Cc2ccccc2)CF)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: FCC(NC(=O)c1cc(ccc1Cl)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H18ClFN2O2/c1-12(23)21-14-7-8-17(19)16(10-14)18(24)22-15(11-20)9-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: AAIGBKKNMOSCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-(1-fluoro-3-phenylpropan-2-yl)benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-(1-fluoro-3-phenylpropan-2-yl)benzamide
• Synonyms: 5-(acetylamino)-N-(1-benzyl-2-fluoroethyl)-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306971
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1632082
• LogD (pH = 7.4): 3.163208
• Log P: 3.1632085
• Molar Refractivity: 93.3389 cm^3
• Polarizability: 34.7683 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.34
• LOG S: -3.74
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5