N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 426520
• Molecular Formular: C19H18N6O3
• Molecular Mass: 378.38462
• Monoisotopic Mass: 378.14403847
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1cc2c(non2)cc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1ccc2c(c1)non2)c1ccccc1
• InChI: InChI=1S/C19H18N6O3/c1-2-24-18(14-6-4-3-5-7-14)21-25(19(24)27)12-17(26)20-11-13-8-9-15-16(10-13)23-28-22-15/h3-10H,2,11-12H2,1H3,(H,20,26)
• InChIKey: RIPXZRATDZVROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0676887
• LogD (pH = 7.4): 2.0676887
• Log P: 2.0676887
• Molar Refractivity: 101.871 cm^3
• Polarizability: 39.01019 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.39
• Polar Surface Area: 107.84 Å^2
• Rotatable Bonds: 6