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

• ChemBase ID: 865198
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: o1c(nnc1C)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNc1nnc(o1)C
• InChI: InChI=1S/C14H14N4O3/c1-9-16-17-14(20-9)15-8-12-7-13(18-21-12)10-4-3-5-11(6-10)19-2/h3-7H,8H2,1-2H3,(H,15,17)
• InChIKey: PCUHUTLQOJGELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.1192025
• Molar Refractivity: 78.2509 cm^3
• Polarizability: 29.245323 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.573536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1191666
• LogD (pH = 7.4): 1.1164448

供应商提供(Chembridge)

• Log P: 0.6
• LOG S: -2.31
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1