5-tert-butyl-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 829518
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: o1c(nnc1NCc1cc2[nH]c(nc2cc1)C)C(C)(C)C
• Canonical SMILES: Cc1nc2c([nH]1)cc(cc2)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C15H19N5O/c1-9-17-11-6-5-10(7-12(11)18-9)8-16-14-20-19-13(21-14)15(2,3)4/h5-7H,8H2,1-4H3,(H,16,20)(H,17,18)
• InChIKey: IVXOSECPFMFNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3894192
• LogD (pH = 7.4): 2.1353195
• Log P: 2.1681108
• Molar Refractivity: 82.7576 cm^3
• Polarizability: 31.367071 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.23
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4