5-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase ID: 711187
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)CCOC)c1ccc(cc1)Cl
• Canonical SMILES: COCCc1noc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-24-9-7-16-20-17(26-21-16)11-23-8-6-15-14(10-23)18(22-25-15)12-2-4-13(19)5-3-12/h2-5H,6-11H2,1H3
• InChIKey: MNRRCFKDQLFAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• Synonyms: 3-(4-chlorophenyl)-5-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2353544
• LogD (pH = 7.4): 2.8510993
• Log P: 2.868788
• Molar Refractivity: 99.2421 cm^3
• Polarizability: 38.081642 Å^3
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.96
• LOG S: -2.6
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6