N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yloxy)aniline

• ChemBase ID: 394665
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(n(ccn1)C)CNc1c(Oc2cnccc2)cccc1
• Canonical SMILES: Cn1ccnc1CNc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-20-10-9-18-16(20)12-19-14-6-2-3-7-15(14)21-13-5-4-8-17-11-13/h2-11,19H,12H2,1H3
• InChIKey: LXBGECPLCVLSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yloxy)aniline
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-yloxy)aniline
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-pyridinyloxy)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0317338
• LogD (pH = 7.4): 1.6128623
• Log P: 1.6314843
• Molar Refractivity: 82.1268 cm^3
• Polarizability: 30.906864 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.56
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5