5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-ethoxyethyl)pyridin-2-amine

• ChemBase ID: 546970
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCOCC)cc1
• Canonical SMILES: CCOCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H22N4O4/c1-4-26-11-10-20-16-9-8-13(12-21-16)19-22-18(23-27-19)14-6-5-7-15(24-2)17(14)25-3/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)
• InChIKey: BJTKZLYLANXQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-ethoxyethyl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-ethoxyethyl)pyridin-2-amine
• Synonyms: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-ethoxyethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.638397
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8695097
• LogD (pH = 7.4): 2.9863646
• Log P: 2.9880893
• Molar Refractivity: 124.2557 cm^3
• Polarizability: 39.344563 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.43
• LOG S: -4.66
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 5