5-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 696089
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: n1c(noc1CSc1nc2c([nH]1)ccc(c2)C)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N4O2S/c1-9-2-3-11-12(6-9)17-15(16-11)22-8-13-18-14(19-21-13)10-4-5-20-7-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
• InChIKey: AOVVBEAWEXAQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
• Synonyms: 5-methyl-2-({[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thio)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.668874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0032525
• LogD (pH = 7.4): 3.0544229
• Log P: 3.0553226
• Molar Refractivity: 85.5653 cm^3
• Polarizability: 33.270832 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.55
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4