N-[2-(2-fluorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 781755
• Molecular Formular: C20H24FNO2
• Molecular Mass: 329.4084632
• Monoisotopic Mass: 329.17910723
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C20H24FNO2/c1-20(2,24)13-11-15-7-9-17(10-8-15)19(23)22-14-12-16-5-3-4-6-18(16)21/h3-10,24H,11-14H2,1-2H3,(H,22,23)
• InChIKey: GUWMNUWXENYBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.86643
• LogD (pH = 7.4): 3.8664303
• Log P: 3.8664303
• Molar Refractivity: 94.846 cm^3
• Polarizability: 35.83481 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.28
• LOG S: -4.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7