N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 699391
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: c1(nc2c([nH]1)cccc2)C(Nc1oc(nn1)C)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)Nc1nnc(o1)C
• InChI: InChI=1S/C14H17N5OS/c1-9-18-19-14(20-9)17-12(7-8-21-2)13-15-10-5-3-4-6-11(10)16-13/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: BRQYEHIQHIHHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-5-methyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.508445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4251558
• LogD (pH = 7.4): 1.4995929
• Log P: 1.5388688
• Molar Refractivity: 85.5241 cm^3
• Polarizability: 32.67002 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -2.58
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6