3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]aniline

• ChemBase ID: 700886
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(nnc(o1)C)c1c(c2cc(N)ccc2)cccc1
• Canonical SMILES: Nc1cccc(c1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C15H13N3O/c1-10-17-18-15(19-10)14-8-3-2-7-13(14)11-5-4-6-12(16)9-11/h2-9H,16H2,1H3
• InChIKey: UOICNCDNQLMVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
• IUPAC Traditional name: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
• Synonyms: 2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9073931
• LogD (pH = 7.4): 1.9206482
• Log P: 1.9208199
• Molar Refractivity: 86.3625 cm^3
• Polarizability: 29.611004 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -1.43
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2