N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 391476
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(onc1CNC(=O)COc1c(c(ccc1C)C)C)C1OCCC1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H23N3O4/c1-11-6-7-12(2)17(13(11)3)24-10-16(22)19-9-15-20-18(25-21-15)14-5-4-8-23-14/h6-7,14H,4-5,8-10H2,1-3H3,(H,19,22)
• InChIKey: OZBMRIXBIMDXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC Traditional name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• Synonyms: N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.250264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7892687
• LogD (pH = 7.4): 2.7892632
• Log P: 2.7892687
• Molar Refractivity: 93.3681 cm^3
• Polarizability: 35.116234 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -2.95
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6