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

• ChemBase ID: 577869
• Molecular Formular: C17H14FNO2
• Molecular Mass: 283.2969632
• Monoisotopic Mass: 283.10085691
• SMILES: c12c(c3cc4c(occ4)cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc2c(c1)cco2
• InChI: InChI=1S/C17H14FNO2/c18-13-6-12-7-14(9-19)21-17(12)15(8-13)10-1-2-16-11(5-10)3-4-20-16/h1-6,8,14H,7,9,19H2
• InChIKey: DOXAAVINIXLGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10180615
• LogD (pH = 7.4): 1.1871364
• Log P: 3.067297
• Molar Refractivity: 77.6445 cm^3
• Polarizability: 32.239178 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -2.93
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2