2-(2H-1,2,3-benzotriazol-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase ID: 519804
• Molecular Formular: C12H12N6O2
• Molecular Mass: 272.26268
• Monoisotopic Mass: 272.10217365
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1nnc(o1)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1nnc(o1)C
• InChI: InChI=1S/C12H12N6O2/c1-8-14-15-12(20-8)6-13-11(19)7-18-16-9-4-2-3-5-10(9)17-18/h2-5H,6-7H2,1H3,(H,13,19)
• InChIKey: WOGMGQWBOHNYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.870552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71655667
• LogD (pH = 7.4): -0.71656907
• Log P: -0.7165561
• Molar Refractivity: 81.7056 cm^3
• Polarizability: 27.007574 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -1.84
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4