5-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 429088
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C15H21N3OS/c1-15(2,3)13-16-17-14(19-13)18(4)10-11-7-6-8-12(9-11)20-5/h6-9H,10H2,1-5H3
• InChIKey: SZKBAECVSACPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-methyl-N-[3-(methylthio)benzyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.05
• LOG S: -4.44
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 4.0222707
• LogD (pH = 7.4): 4.0222707
• Log P: 4.0222707
• Molar Refractivity: 86.4001 cm^3
• Polarizability: 32.016876 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0