1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}azetidin-3-amine

• ChemBase ID: 562939
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC(C2)N)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CC(C1)N
• InChI: InChI=1S/C18H19N5O3/c1-24-14-5-3-4-13(16(14)25-2)17-21-18(26-22-17)11-6-7-15(20-8-11)23-9-12(19)10-23/h3-8,12H,9-10,19H2,1-2H3
• InChIKey: QKKIISOIESWFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}azetidin-3-amine
• IUPAC Traditional name: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}azetidin-3-amine
• Synonyms: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}azetidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6065848
• LogD (pH = 7.4): 0.68083054
• Log P: 2.4913583
• Molar Refractivity: 118.3494 cm^3
• Polarizability: 37.604504 Å^3
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.01
• LOG S: -2.48
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 5