[5-fluoro-7-(1H-indazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 589152
• Molecular Formular: C16H14FN3O
• Molecular Mass: 283.3002632
• Monoisotopic Mass: 283.1120903
• SMILES: c12c(c3cc4[nH]ncc4cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C16H14FN3O/c17-12-3-11-4-13(7-18)21-16(11)14(6-12)9-1-2-10-8-19-20-15(10)5-9/h1-3,5-6,8,13H,4,7,18H2,(H,19,20)
• InChIKey: YMVMHTUFCUWMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-7-(1H-indazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-fluoro-7-(1H-indazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[5-fluoro-7-(1H-indazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.872435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73427016
• LogD (pH = 7.4): 0.3510916
• Log P: 2.2312355
• Molar Refractivity: 78.8185 cm^3
• Polarizability: 32.171963 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -2.21
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2