5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 422298
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C18H15N5O3/c1-24-15-5-2-12(3-6-15)17-21-18(26-23-17)13-4-7-16(19-10-13)20-11-14-8-9-25-22-14/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: UBEIHBKAMMVXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• Synonyms: N-(3-isoxazolylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.184969
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1923523
• LogD (pH = 7.4): 3.3000429
• Log P: 3.301614
• Molar Refractivity: 117.5328 cm^3
• Polarizability: 36.178432 Å^3
• Polar Surface Area: 99.1 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: 2.32
• LOG S: -4.54
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 5