5-cyclopropyl-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 380281
• Molecular Formular: C12H11N5O3
• Molecular Mass: 273.24744
• Monoisotopic Mass: 273.08618924
• SMILES: n1c(onc1CNc1oc(nn1)C1CC1)c1occc1
• Canonical SMILES: c1coc(c1)c1onc(n1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C12H11N5O3/c1-2-8(18-5-1)11-14-9(17-20-11)6-13-12-16-15-10(19-12)7-3-4-7/h1-2,5,7H,3-4,6H2,(H,13,16)
• InChIKey: KDSGRHJDPJIPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.694935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1826226
• LogD (pH = 7.4): 1.1621723
• Log P: 1.1828908
• Molar Refractivity: 80.7225 cm^3
• Polarizability: 25.156954 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.24
• LOG S: -1.87
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 5