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

• ChemBase ID: 833498
• Molecular Formular: C17H18FNO3
• Molecular Mass: 303.3281232
• Monoisotopic Mass: 303.12707166
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(OC)ccc1OC
• InChI: InChI=1S/C17H18FNO3/c1-20-12-3-4-16(21-2)14(8-12)15-7-11(18)5-10-6-13(9-19)22-17(10)15/h3-5,7-8,13H,6,9,19H2,1-2H3
• InChIKey: LWGMIKVAAADCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37265977
• LogD (pH = 7.4): 0.71267045
• Log P: 2.5928311
• Molar Refractivity: 81.7298 cm^3
• Polarizability: 32.88059 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.25
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4