N,5-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 845839
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(oc(nn1)C)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(c1nnc(o1)C)C
• InChI: InChI=1S/C14H19N3OS/c1-11-5-7-13(8-6-11)19-10-4-9-17(3)14-16-15-12(2)18-14/h5-8H,4,9-10H2,1-3H3
• InChIKey: WCJZLGWFUNNPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N,5-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• Synonyms: N,5-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7695847
• LogD (pH = 7.4): 2.7695854
• Log P: 2.7695854
• Molar Refractivity: 82.1299 cm^3
• Polarizability: 30.104794 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.27
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6