N-[(2-chloro-6-fluorophenyl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 576663
• Molecular Formular: C16H19ClFN3O
• Molecular Mass: 323.7929632
• Monoisotopic Mass: 323.12006814
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(F)cccc1Cl)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H19ClFN3O/c1-10(2)15-19-7-8-21(15)11(3)16(22)20-9-12-13(17)5-4-6-14(12)18/h4-8,10-11H,9H2,1-3H3,(H,20,22)
• InChIKey: GTCAHUXRAYRSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.922589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.429039
• LogD (pH = 7.4): 3.2471128
• Log P: 3.3797395
• Molar Refractivity: 84.4828 cm^3
• Polarizability: 32.329475 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -3.32
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5