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

• ChemBase ID: 329313
• Molecular Formular: C15H13ClN4O2
• Molecular Mass: 316.74232
• Monoisotopic Mass: 316.07270336
• SMILES: o1c(nnc1NCc1cc(no1)c1c(Cl)cccc1)C1CC1
• Canonical SMILES: Clc1ccccc1c1noc(c1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H13ClN4O2/c16-12-4-2-1-3-11(12)13-7-10(22-20-13)8-17-15-19-18-14(21-15)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,17,19)
• InChIKey: SHEJNIMRAJNAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6606617
• LogD (pH = 7.4): 2.6565738
• Log P: 2.6607146
• Molar Refractivity: 83.9917 cm^3
• Polarizability: 31.574873 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -3.7
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5