2-{[4-methyl-1-(5-methylpyridin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid

• ChemBase ID: 652622
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n1(c(nc2c1cccc2C)COCC(=O)O)c1ncc(cc1)C
• Canonical SMILES: OC(=O)COCc1nc2c(n1c1ccc(cn1)C)cccc2C
• InChI: InChI=1S/C17H17N3O3/c1-11-6-7-14(18-8-11)20-13-5-3-4-12(2)17(13)19-15(20)9-23-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,21,22)
• InChIKey: OHTUTLFEIIHEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-1-(5-methylpyridin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid
• IUPAC Traditional name: {[4-methyl-1-(5-methylpyridin-2-yl)-1,3-benzodiazol-2-yl]methoxy}acetic acid
• Synonyms: {[4-methyl-1-(5-methylpyridin-2-yl)-1H-benzimidazol-2-yl]methoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.355229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2987579
• LogD (pH = 7.4): -0.24870874
• Log P: 1.8417019
• Molar Refractivity: 95.1798 cm^3
• Polarizability: 33.597435 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: 2.81
• LOG S: -3.48
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5