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

• ChemBase ID: 316749
• Molecular Formular: C16H14FN3O
• Molecular Mass: 283.3002632
• Monoisotopic Mass: 283.1120903
• SMILES: c1(nc2c([nH]1)cccc2)c1cc2c(OC(C2)CN)c(c1)F
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2F)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14FN3O/c17-12-7-10(5-9-6-11(8-18)21-15(9)12)16-19-13-3-1-2-4-14(13)20-16/h1-5,7,11H,6,8,18H2,(H,19,20)
• InChIKey: IJAAZWMKJQIDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -2.44
• Polar Surface Area: 63.93 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.496769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54279387
• LogD (pH = 7.4): 0.68956554
• Log P: 2.5719767
• Molar Refractivity: 87.6793 cm^3
• Polarizability: 31.47955 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2