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

• ChemBase ID: 462438
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: n1(c(nc2c1cccc2)COCC(=O)O)c1cc(ccc1)C
• Canonical SMILES: OC(=O)COCc1nc2c(n1c1cccc(c1)C)cccc2
• InChI: InChI=1S/C17H16N2O3/c1-12-5-4-6-13(9-12)19-15-8-3-2-7-14(15)18-16(19)10-22-11-17(20)21/h2-9H,10-11H2,1H3,(H,20,21)
• InChIKey: KGIXNWCXEHJHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.769356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5119783
• LogD (pH = 7.4): -0.099732004
• Log P: 2.349092
• Molar Refractivity: 91.982 cm^3
• Polarizability: 33.411163 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -4.25
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5