[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 684066
• Molecular Formular: C13H12FN3O
• Molecular Mass: 245.2522832
• Monoisotopic Mass: 245.09644024
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C13H12FN3O/c14-9-3-8-4-10(6-15)18-13(8)11(5-9)12-7-16-1-2-17-12/h1-3,5,7,10H,4,6,15H2
• InChIKey: MOKJNFNJZICTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1068144
• LogD (pH = 7.4): -1.0214814
• Log P: 0.8586791
• Molar Refractivity: 64.1176 cm^3
• Polarizability: 26.06015 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -0.43
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2