2-{[1-(6-methoxypyridin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid

• ChemBase ID: 690348
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: n1(c(nc2c1cccc2)COCC(=O)O)c1nc(OC)ccc1
• Canonical SMILES: COc1cccc(n1)n1c(COCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C16H15N3O4/c1-22-15-8-4-7-13(18-15)19-12-6-3-2-5-11(12)17-14(19)9-23-10-16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: FGLGADBWLFMGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(6-methoxypyridin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid
• IUPAC Traditional name: {[1-(6-methoxypyridin-2-yl)-1,3-benzodiazol-2-yl]methoxy}acetic acid
• Synonyms: {[1-(6-methoxypyridin-2-yl)-1H-benzimidazol-2-yl]methoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4050333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40247458
• LogD (pH = 7.4): -0.9846962
• Log P: 1.4493301
• Molar Refractivity: 91.8741 cm^3
• Polarizability: 32.605396 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -3.21
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6