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

• ChemBase ID: 456675
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1c(onc1CC(C)C)c1cnc(c2c(c(c(cc2)OC)OC)OC)cc1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C20H23N3O4/c1-12(2)10-17-22-20(27-23-17)13-6-8-15(21-11-13)14-7-9-16(24-3)19(26-5)18(14)25-4/h6-9,11-12H,10H2,1-5H3
• InChIKey: YLCMEJPVJNDLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9559224
• LogD (pH = 7.4): 3.956164
• Log P: 3.956167
• Molar Refractivity: 112.1735 cm^3
• Polarizability: 40.615845 Å^3
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.03
• LOG S: -4.48
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 7