3-methyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 391443
• Molecular Formular: C12H12N8O2
• Molecular Mass: 300.27608
• Monoisotopic Mass: 300.10832166
• SMILES: c1(nnn[nH]1)NC(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)c1ccccc1)C)Nc1nnn[nH]1
• InChI: InChI=1S/C12H12N8O2/c1-20(12(21)14-11-15-18-19-16-11)7-9-13-10(22-17-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15,16,18,19,21)
• InChIKey: VKGJUOMCYQTJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 3-methyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N'-1H-tetrazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8352349
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.048055068
• LogD (pH = 7.4): 0.01719042
• Log P: 1.5677829
• Molar Refractivity: 90.966 cm^3
• Polarizability: 28.359446 Å^3
• Polar Surface Area: 125.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.13
• LOG S: -1.74
• Polar Surface Area: 125.72 Å^2
• Rotatable Bonds: 4