5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide

• ChemBase ID: 394986
• Molecular Formular: C15H14FN3O2
• Molecular Mass: 287.2889632
• Monoisotopic Mass: 287.10700492
• SMILES: c12c(c3cc(C(=O)N)cnc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C15H14FN3O2/c16-11-2-8-3-12(5-17)21-14(8)13(4-11)9-1-10(15(18)20)7-19-6-9/h1-2,4,6-7,12H,3,5,17H2,(H2,18,20)
• InChIKey: JTMAOLJKCAEEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• Synonyms: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4258509
• LogD (pH = 7.4): -1.3389813
• Log P: 0.5411415
• Molar Refractivity: 75.7249 cm^3
• Polarizability: 29.794107 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -1.76
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3