3-(3-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 608520
• Molecular Formular: C20H18FN3O
• Molecular Mass: 335.3748232
• Monoisotopic Mass: 335.14339043
• SMILES: C(=O)(NC(Cc1nccnc1)C)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)c1cccc(c1)F)Cc1cnccn1
• InChI: InChI=1S/C20H18FN3O/c1-14(10-19-13-22-8-9-23-19)24-20(25)17-6-2-4-15(11-17)16-5-3-7-18(21)12-16/h2-9,11-14H,10H2,1H3,(H,24,25)
• InChIKey: QSZFCBCCKRJDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• Synonyms: 3'-fluoro-N-(1-methyl-2-pyrazin-2-ylethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.2805 cm^3
• Polarizability: 37.079132 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.156322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8616729
• LogD (pH = 7.4): 2.8616774
• Log P: 2.8616774

供应商提供(Chembridge)

• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.11