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

• ChemBase ID: 765084
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(Cc2nc(on2)C)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1nnnc1C)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N8O2/c1-4-22(9-14-16-11(3)25-19-14)15(24)17-12-5-7-13(8-6-12)23-10(2)18-20-21-23/h5-8H,4,9H2,1-3H3,(H,17,24)
• InChIKey: LXPBQUGEOLHFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.281575
• LogD (pH = 7.4): 1.2815752
• Log P: 1.2815752
• Molar Refractivity: 94.6954 cm^3
• Polarizability: 33.6663 Å^3
• Polar Surface Area: 114.86 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: 0.39
• LOG S: -2.03
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 5