2-{[1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid

• ChemBase ID: 415918
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: n1(c(nc2c1cccc2)COCC(=O)O)c1nccc(c1)C
• Canonical SMILES: OC(=O)COCc1nc2c(n1c1nccc(c1)C)cccc2
• InChI: InChI=1S/C16H15N3O3/c1-11-6-7-17-14(8-11)19-13-5-3-2-4-12(13)18-15(19)9-22-10-16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: BVFQIZQVQRZHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid
• IUPAC Traditional name: {[1-(4-methylpyridin-2-yl)-1,3-benzodiazol-2-yl]methoxy}acetic acid
• Synonyms: {[1-(4-methylpyridin-2-yl)-1H-benzimidazol-2-yl]methoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2574422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63987964
• LogD (pH = 7.4): -0.82787985
• Log P: 1.1958696
• Molar Refractivity: 90.1386 cm^3
• Polarizability: 31.83433 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -2.98
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5