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

• ChemBase ID: 478056
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c12OC(Cc2cccc1c1cc(c(cc1)O)OC)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C16H17NO3/c1-19-15-8-10(5-6-14(15)18)13-4-2-3-11-7-12(9-17)20-16(11)13/h2-6,8,12,18H,7,9,17H2,1H3
• InChIKey: XBDSMXZOKLQBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65837544
• LogD (pH = 7.4): 0.4404895
• Log P: 1.7965878
• Molar Refractivity: 77.0311 cm^3
• Polarizability: 31.332062 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -1.33
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 3