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

• ChemBase ID: 419476
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(nc(on1)COc1c(nccc1)N)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1cccnc1N
• InChI: InChI=1S/C17H18N4O5/c1-22-11-7-6-10(14(23-2)15(11)24-3)17-20-13(26-21-17)9-25-12-5-4-8-19-16(12)18/h4-8H,9H2,1-3H3,(H2,18,19)
• InChIKey: WAAVQYVKCPNRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8967796
• LogD (pH = 7.4): 1.8160466
• Log P: 1.8687613
• Molar Refractivity: 104.7346 cm^3
• Polarizability: 35.694534 Å^3
• Polar Surface Area: 114.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.72
• LOG S: -4.14
• Polar Surface Area: 114.75 Å^2
• Rotatable Bonds: 7