N-ethyl-4-fluoro-N-(1-hydroxypropan-2-yl)-3-methylbenzamide

• ChemBase ID: 735743
• Molecular Formular: C13H18FNO2
• Molecular Mass: 239.2859232
• Monoisotopic Mass: 239.13215704
• SMILES: C(=O)(N(C(CO)C)CC)c1cc(c(cc1)F)C
• Canonical SMILES: OCC(N(C(=O)c1ccc(c(c1)C)F)CC)C
• InChI: InChI=1S/C13H18FNO2/c1-4-15(10(3)8-16)13(17)11-5-6-12(14)9(2)7-11/h5-7,10,16H,4,8H2,1-3H3
• InChIKey: NLWGNSKNRBMBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-fluoro-N-(1-hydroxypropan-2-yl)-3-methylbenzamide
• IUPAC Traditional name: N-ethyl-4-fluoro-N-(1-hydroxypropan-2-yl)-3-methylbenzamide
• Synonyms: N-ethyl-4-fluoro-N-(2-hydroxy-1-methylethyl)-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0106423
• LogD (pH = 7.4): 2.0106425
• Log P: 2.0106425
• Molar Refractivity: 65.6471 cm^3
• Polarizability: 24.438833 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.37
• LOG S: -2.12
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4