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

• ChemBase ID: 793087
• Molecular Formular: C17H16FN3O
• Molecular Mass: 297.3268432
• Monoisotopic Mass: 297.12774037
• SMILES: c1(nn(c2c1cccc2)C)c1c2c(cc(c1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C17H16FN3O/c1-21-15-5-3-2-4-13(15)16(20-21)14-8-11(18)6-10-7-12(9-19)22-17(10)14/h2-6,8,12H,7,9,19H2,1H3
• InChIKey: KPNCPUHUIIXEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22473557
• LogD (pH = 7.4): 0.8606014
• Log P: 2.740762
• Molar Refractivity: 93.6625 cm^3
• Polarizability: 33.943 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -2.53
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2