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

• ChemBase ID: 340260
• Molecular Formular: C20H24FNO3
• Molecular Mass: 345.4078632
• Monoisotopic Mass: 345.17402185
• SMILES: C(=O)(NCC(c1c(F)cccc1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC(c1ccccc1F)O
• InChI: InChI=1S/C20H24FNO3/c1-20(2,25)11-10-14-6-5-7-15(12-14)19(24)22-13-18(23)16-8-3-4-9-17(16)21/h3-9,12,18,23,25H,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: WONALTUBUACHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706807
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.947434
• LogD (pH = 7.4): 2.947434
• Log P: 2.9474342
• Molar Refractivity: 96.0535 cm^3
• Polarizability: 36.4644 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.44
• LOG S: -3.8
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7