2-(2H-1,2,3-benzotriazol-2-yl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide

• ChemBase ID: 783671
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H16N6O/c1-11-19-13-7-6-12(8-16(13)20-11)9-18-17(24)10-23-21-14-4-2-3-5-15(14)22-23/h2-8H,9-10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: STSPVDWSMSNIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6089525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73640215
• LogD (pH = 7.4): 1.4825244
• Log P: 1.515096
• Molar Refractivity: 100.3635 cm^3
• Polarizability: 36.17789 Å^3
• Polar Surface Area: 88.49 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: 1.98
• LOG S: -4.34
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4