2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 192004
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: n1c(noc1c1cc(c(c(c1)OC)OC)OC)c1ncccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H15N3O4/c1-20-12-8-10(9-13(21-2)14(12)22-3)16-18-15(19-23-16)11-6-4-5-7-17-11/h4-9H,1-3H3
• InChIKey: YVGORNGRHZSXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine

Database IDs

• PubChem SID: 164247914
• PubChem CID: 705882

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7654123
• LogD (pH = 7.4): 2.7654123
• Log P: 2.7654123
• Molar Refractivity: 104.0475 cm^3
• Polarizability: 32.675407 Å^3
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds