[7-fluoro-5-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 581806
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: n1c(c2cc3c(OC(C3)CN)c(c2)F)c[nH]c1C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2F)c1c[nH]c(n1)C
• InChI: InChI=1S/C13H14FN3O/c1-7-16-6-12(17-7)8-2-9-3-10(5-15)18-13(9)11(14)4-8/h2,4,6,10H,3,5,15H2,1H3,(H,16,17)
• InChIKey: SAZGASDPJBTIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-fluoro-5-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-fluoro-5-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-fluoro-5-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5925267
• LogD (pH = 7.4): -0.6305239
• Log P: 1.2986187
• Molar Refractivity: 65.8269 cm^3
• Polarizability: 26.422071 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: 1.06
• LOG S: -0.9
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2