N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-yloxy)propanamide

• ChemBase ID: 677606
• Molecular Formular: C13H17ClFNO2
• Molecular Mass: 273.7309832
• Monoisotopic Mass: 273.09318469
• SMILES: C(=O)(NCc1c(c(Cl)ccc1)F)C(OC(C)C)C
• Canonical SMILES: CC(C(=O)NCc1cccc(c1F)Cl)OC(C)C
• InChI: InChI=1S/C13H17ClFNO2/c1-8(2)18-9(3)13(17)16-7-10-5-4-6-11(14)12(10)15/h4-6,8-9H,7H2,1-3H3,(H,16,17)
• InChIKey: BMQAUZRTRUVOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-yloxy)propanamide
• IUPAC Traditional name: N-[(3-chloro-2-fluorophenyl)methyl]-2-isopropoxypropanamide
• Synonyms: N-(3-chloro-2-fluorobenzyl)-2-isopropoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.535023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.832633
• LogD (pH = 7.4): 2.8326304
• Log P: 2.8326333
• Molar Refractivity: 69.1111 cm^3
• Polarizability: 26.734426 Å^3
• Polar Surface Area: 38.33 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: 2.58
• LOG S: -3.4
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5