N-(1H-1,3-benzodiazol-2-yl)-2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]acetamide

• ChemBase ID: 767170
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N6O2/c1-23(9-11-6-7-14-15(8-11)22-25-21-14)10-16(24)20-17-18-12-4-2-3-5-13(12)19-17/h2-8H,9-10H2,1H3,(H2,18,19,20,24)
• InChIKey: HATAHGXLJOCXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80687237
• LogD (pH = 7.4): 2.0416577
• Log P: 2.1474586
• Molar Refractivity: 93.4232 cm^3
• Polarizability: 36.972675 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -5.24
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5