N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 579976
• Molecular Formular: C17H14ClFN2O2
• Molecular Mass: 332.7566632
• Monoisotopic Mass: 332.0727836
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C17H14ClFN2O2/c18-13-6-3-7-14(19)12(13)9-20-16(22)8-15-10-4-1-2-5-11(10)17(23)21-15/h1-7,15H,8-9H2,(H,20,22)(H,21,23)
• InChIKey: YOTZZJSORVZSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.663893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4615057
• LogD (pH = 7.4): 2.4615057
• Log P: 2.461506
• Molar Refractivity: 85.3946 cm^3
• Polarizability: 32.19323 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 1.07
• LOG S: -2.54