bis[(1-phenyl-1H-1,3-benzodiazol-2-yl)methyl]amino oxalate

• ChemBase ID: 811175
• Molecular Formular: C30H24N6O4
• Molecular Mass: 532.54936
• Monoisotopic Mass: 532.18590328
• SMILES: O(C(=O)C(=O)ONCc1n(c2c(n1)cccc2)c1ccccc1)NCc1n(c2c(n1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C(=O)ONCc1nc2c(n1c1ccccc1)cccc2)ONCc1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C30H24N6O4/c37-29(39-31-19-27-33-23-15-7-9-17-25(23)35(27)21-11-3-1-4-12-21)30(38)40-32-20-28-34-24-16-8-10-18-26(24)36(28)22-13-5-2-6-14-22/h1-18,31-32H,19-20H2
• InChIKey: WTASEYHYYFOUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(1-phenyl-1H-1,3-benzodiazol-2-yl)methyl]amino oxalate
• IUPAC Traditional name: bis[(1-phenyl-1,3-benzodiazol-2-yl)methyl]amino oxalate
• Synonyms: 1-PHENYL-1H-BENZOIMIDAZOL-2-YLMETHYLAMINE OXALATE

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.7546906
• LogD (pH = 7.4): 5.8317842
• Log P: 5.832816
• Molar Refractivity: 187.494 cm^3
• Polarizability: 61.09719 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%