2-{[3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 686238
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)SCC(=O)O)c1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)SCC(=O)O)c1ncc[nH]1
• InChI: InChI=1S/C15H13N3O3S/c1-21-10-2-3-12-9(6-10)7-11(14-16-4-5-17-14)15(18-12)22-8-13(19)20/h2-7H,8H2,1H3,(H,16,17)(H,19,20)
• InChIKey: KLDRYPXXMCREIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7378764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8910081
• LogD (pH = 7.4): -0.37439892
• Log P: 0.98033166
• Molar Refractivity: 93.8035 cm^3
• Polarizability: 33.796726 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -3.31
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5