N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase ID: 765996
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(Cn1nnc2c(c1=O)cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16N6O2/c25-17(11-24-18(26)12-5-1-2-6-13(12)22-23-24)19-10-9-16-20-14-7-3-4-8-15(14)21-16/h1-8H,9-11H2,(H,19,25)(H,20,21)
• InChIKey: AMUNVZRVZAKLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0015798
• LogD (pH = 7.4): 2.2244418
• Log P: 2.2282875
• Molar Refractivity: 98.4308 cm^3
• Polarizability: 36.586414 Å^3
• Polar Surface Area: 102.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -2.85
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5