N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 834299
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H20N8O2/c1-10(2)22(3)8-14-17-20-21-23(14)9-15(24)16-7-11-4-5-12-13(6-11)19-25-18-12/h4-6,10H,7-9H2,1-3H3,(H,16,24)
• InChIKey: IJDYJLOOXPCTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704403
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9451284
• LogD (pH = 7.4): 0.056514986
• Log P: 0.10987047
• Molar Refractivity: 104.0646 cm^3
• Polarizability: 35.13176 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.4
• LOG S: -2.05
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 7