2-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]aniline

• ChemBase ID: 682362
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: c1(nc2c(o1)ccc(c2)c1c(N)cccc1)c1cnccc1
• Canonical SMILES: Nc1ccccc1c1ccc2c(c1)nc(o2)c1cccnc1
• InChI: InChI=1S/C18H13N3O/c19-15-6-2-1-5-14(15)12-7-8-17-16(10-12)21-18(22-17)13-4-3-9-20-11-13/h1-11H,19H2
• InChIKey: QQAXATUKZDHEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]aniline
• IUPAC Traditional name: 2-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]aniline
• Synonyms: 2-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.931738
• LogD (pH = 7.4): 2.9450908
• Log P: 2.9452627
• Molar Refractivity: 95.5044 cm^3
• Polarizability: 35.437187 Å^3
• Polar Surface Area: 64.94 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: 2.79
• LOG S: -3.67
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2