N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 632620
• Molecular Formular: C16H13N7O2
• Molecular Mass: 335.32012
• Monoisotopic Mass: 335.11307269
• SMILES: n1(nnnc1)C(C(=O)NCc1cc2c(non2)cc1)c1ccccc1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C16H13N7O2/c24-16(17-9-11-6-7-13-14(8-11)20-25-19-13)15(23-10-18-21-22-23)12-4-2-1-3-5-12/h1-8,10,15H,9H2,(H,17,24)
• InChIKey: LZJBLAAXCGTCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-phenyl-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2583536
• LogD (pH = 7.4): 1.2583535
• Log P: 1.2583537
• Molar Refractivity: 101.3854 cm^3
• Polarizability: 33.973763 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -3.05
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 5