3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 513057
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O3/c1-4-22-14-8-6-5-7-13(14)20-15(17-18-16(20)21)9-12-10(2)19-23-11(12)3/h5-8H,4,9H2,1-3H3,(H,18,21)
• InChIKey: XDGMRKCUOLUOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-ethoxyphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(2-ethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.22197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0506048
• LogD (pH = 7.4): 2.044726
• Log P: 2.0507295
• Molar Refractivity: 84.9568 cm^3
• Polarizability: 31.68874 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.4