5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 486816
• Molecular Formular: C21H19ClN4O4
• Molecular Mass: 426.85296
• Monoisotopic Mass: 426.10948279
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H19ClN4O4/c1-28-15-5-6-19(17(22)10-15)29-13-16-11-18(25-30-16)21(27)23-8-7-14-12-26-9-3-2-4-20(26)24-14/h2-6,9-12H,7-8,13H2,1H3,(H,23,27)
• InChIKey: PTQUEGGFGMSCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8319793
• LogD (pH = 7.4): 2.5339448
• Log P: 2.5603957
• Molar Refractivity: 111.9926 cm^3
• Polarizability: 41.98356 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.91
• LOG S: -6.22
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 7