N-[(2-chlorophenyl)methyl]-3-cyano-5-fluoro-N-(propan-2-yl)benzamide

• ChemBase ID: 778394
• Molecular Formular: C18H16ClFN2O
• Molecular Mass: 330.7838432
• Monoisotopic Mass: 330.09351904
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)C(C)C)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H16ClFN2O/c1-12(2)22(11-14-5-3-4-6-17(14)19)18(23)15-7-13(10-21)8-16(20)9-15/h3-9,12H,11H2,1-2H3
• InChIKey: QHIOXTYSAPWENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-cyano-5-fluoro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-cyano-5-fluoro-N-isopropylbenzamide
• Synonyms: N-(2-chlorobenzyl)-3-cyano-5-fluoro-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3719373
• LogD (pH = 7.4): 4.3719373
• Log P: 4.3719373
• Molar Refractivity: 89.4526 cm^3
• Polarizability: 33.490726 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.12
• LOG S: -5.4
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4