1-{3,5-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 751969
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(c2nc(no2)C2COCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1c1onc(n1)C1CCOC1)C)C(=O)C
• InChI: InChI=1S/C14H17N3O3/c1-7-11(8(2)15-12(7)9(3)18)14-16-13(17-20-14)10-4-5-19-6-10/h10,15H,4-6H2,1-3H3
• InChIKey: VLZXFZIGFYCNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-{3,5-dimethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.597013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4142039
• LogD (pH = 7.4): 1.4141805
• Log P: 1.4142042
• Molar Refractivity: 85.6258 cm^3
• Polarizability: 27.988241 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -2.56
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 3