4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenol

• ChemBase ID: 543481
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: c12OC(Cc2cccc1c1cc(c(cc1)O)F)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(c(c1)F)O
• InChI: InChI=1S/C15H14FNO2/c16-13-7-9(4-5-14(13)18)12-3-1-2-10-6-11(8-17)19-15(10)12/h1-5,7,11,18H,6,8,17H2
• InChIKey: PJXUGFUXJVALIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenol
• IUPAC Traditional name: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenol
• Synonyms: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.187457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26469922
• LogD (pH = 7.4): 1.0808991
• Log P: 1.7234129
• Molar Refractivity: 70.7843 cm^3
• Polarizability: 28.44408 Å^3
• Polar Surface Area: 55.48 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: 2.01
• LOG S: -1.22
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2