2-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-N-ethylacetamide

• ChemBase ID: 463206
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: c12c(cc(cc1c1ccc(CC(=O)NCC)cc1)F)CC(O2)CN
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)c1cc(F)cc2c1OC(C2)CN
• InChI: InChI=1S/C19H21FN2O2/c1-2-22-18(23)7-12-3-5-13(6-4-12)17-10-15(20)8-14-9-16(11-21)24-19(14)17/h3-6,8,10,16H,2,7,9,11,21H2,1H3,(H,22,23)
• InChIKey: XJUSQTKADKXTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-N-ethylacetamide
• IUPAC Traditional name: 2-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-N-ethylacetamide
• Synonyms: 2-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6460275
• LogD (pH = 7.4): 0.4393028
• Log P: 2.3194633
• Molar Refractivity: 91.5785 cm^3
• Polarizability: 36.414455 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.9
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5