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

• ChemBase ID: 708393
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: n1c(onc1c1ccccc1)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1onc(n1)c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2/c1-23(17-20-15(22-25-17)12-6-3-2-4-7-12)11-14-19-16(21-24-14)13-8-5-9-18-10-13/h2-10H,11H2,1H3
• InChIKey: MTYMKYBVPIDMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.872604
• LogD (pH = 7.4): 3.8783076
• Log P: 3.8783808
• Molar Refractivity: 113.797 cm^3
• Polarizability: 34.62778 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.87
• LOG S: -4.09
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5