5-(2-fluoro-3-methoxyphenyl)-2,3-dimethylpyrazine

• ChemBase ID: 553812
• Molecular Formular: C13H13FN2O
• Molecular Mass: 232.2535232
• Monoisotopic Mass: 232.10119127
• SMILES: n1c(c2c(c(OC)ccc2)F)cnc(c1C)C
• Canonical SMILES: COc1cccc(c1F)c1cnc(c(n1)C)C
• InChI: InChI=1S/C13H13FN2O/c1-8-9(2)16-11(7-15-8)10-5-4-6-12(17-3)13(10)14/h4-7H,1-3H3
• InChIKey: JIEQCFLDKILANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluoro-3-methoxyphenyl)-2,3-dimethylpyrazine
• IUPAC Traditional name: 5-(2-fluoro-3-methoxyphenyl)-2,3-dimethylpyrazine
• Synonyms: 5-(2-fluoro-3-methoxyphenyl)-2,3-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8187351
• LogD (pH = 7.4): 1.8187475
• Log P: 1.8187476
• Molar Refractivity: 62.371 cm^3
• Polarizability: 25.185972 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.43