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

• ChemBase ID: 676123
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC2CCOCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CCOCC1
• InChI: InChI=1S/C20H22N4O4/c1-25-16-5-3-4-15(18(16)26-2)19-23-20(28-24-19)13-6-7-17(21-12-13)22-14-8-10-27-11-9-14/h3-7,12,14H,8-11H2,1-2H3,(H,21,22)
• InChIKey: MPTIUECGTUIKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.10117
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.556036
• LogD (pH = 7.4): 2.6699262
• Log P: 2.671601
• Molar Refractivity: 126.9391 cm^3
• Polarizability: 40.459194 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.67
• LOG S: -4.5
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 4