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

• ChemBase ID: 590558
• Molecular Formular: C13H24N6O2
• Molecular Mass: 296.36866
• Monoisotopic Mass: 296.19607404
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1(COC1)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1(C)COC1
• InChI: InChI=1S/C13H24N6O2/c1-10(2)18(4)5-11-15-16-17-19(11)6-12(20)14-7-13(3)8-21-9-13/h10H,5-9H2,1-4H3,(H,14,20)
• InChIKey: ZPFPOAZPORIVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.74216
• Molar Refractivity: 91.5568 cm^3
• Polarizability: 30.248617 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.163814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7971591
• LogD (pH = 7.4): -0.79551554

供应商提供(Chembridge)

• Log P: -0.85
• LOG S: -1.95
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1