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

• ChemBase ID: 693828
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCc2ccccc2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H20N4O3/c1-27-18-10-6-9-17(20(18)28-2)21-25-22(29-26-21)16-11-12-19(24-14-16)23-13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,23,24)
• InChIKey: JQMVPCJHCBNDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.435465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3703175
• LogD (pH = 7.4): 4.4815817
• Log P: 4.483212
• Molar Refractivity: 133.0762 cm^3
• Polarizability: 42.71296 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.49
• LOG S: -5.74
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 5