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

• ChemBase ID: 636339
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(oc(nn1)CCC)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCc1nnc(o1)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H19N5O/c1-3-6-14-18-19-15(21-14)20(2)10-9-13-16-11-7-4-5-8-12(11)17-13/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,16,17)
• InChIKey: FEJJRFHWNHBQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.432662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.729238
• LogD (pH = 7.4): 2.3176286
• Log P: 2.336059
• Molar Refractivity: 82.1036 cm^3
• Polarizability: 31.371473 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.16
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6