3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase ID: 619123
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: c1(nonc1C)OCCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N7O3/c1-10-15(23-26-22-10)25-8-7-17-16(24)19-13-5-3-12(4-6-13)9-14-18-11(2)20-21-14/h3-6H,7-9H2,1-2H3,(H2,17,19,24)(H,18,20,21)
• InChIKey: NLKODXNMHUQVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241819
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.058466572
• LogD (pH = 7.4): 0.06126502
• Log P: 0.0613569
• Molar Refractivity: 97.0965 cm^3
• Polarizability: 34.5126 Å^3
• Polar Surface Area: 130.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.57
• LOG S: -2.29
• Polar Surface Area: 130.85 Å^2
• Rotatable Bonds: 7