3-benzyl-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 824949
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C14H14N4O2/c1-9-13(10(2)20-17-9)18-12(15-16-14(18)19)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,19)
• InChIKey: RQGPARLYMMFCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8515515
• LogD (pH = 7.4): 1.8491663
• Log P: 1.8515928
• Molar Refractivity: 73.745 cm^3
• Polarizability: 27.3181 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.78
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3