5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 851257
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1c(c2c(c(c(cc2)OC)OC)OC)noc1C1CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)C1CCC1
• InChI: InChI=1S/C15H18N2O4/c1-18-11-8-7-10(12(19-2)13(11)20-3)14-16-15(21-17-14)9-5-4-6-9/h7-9H,4-6H2,1-3H3
• InChIKey: NBHZCCHFSJZNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9041631
• LogD (pH = 7.4): 2.9041631
• Log P: 2.9041631
• Molar Refractivity: 87.9157 cm^3
• Polarizability: 29.861395 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.73
• LOG S: -2.79
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5