1-[(2-chlorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 567248
• Molecular Formular: C15H15ClN6O3
• Molecular Mass: 362.771
• Monoisotopic Mass: 362.08941605
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCOc1nonc1C
• InChI: InChI=1S/C15H15ClN6O3/c1-10-15(20-25-19-10)24-7-6-17-14(23)13-9-22(21-18-13)8-11-4-2-3-5-12(11)16/h2-5,9H,6-8H2,1H3,(H,17,23)
• InChIKey: CWGBTLRBQZJHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692821
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7676368
• LogD (pH = 7.4): 1.7676175
• Log P: 1.7676371
• Molar Refractivity: 102.1667 cm^3
• Polarizability: 33.36097 Å^3
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -2.71
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 7