N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 476454
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H15N5O2/c1-9-13(10(2)22-20-9)7-16-15(21)12-6-4-3-5-11(12)14-17-8-18-19-14/h3-6,8H,7H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: GTNMVWHBRJKCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.522324
• LogD (pH = 7.4): 1.5070271
• Log P: 1.5226061
• Molar Refractivity: 94.1015 cm^3
• Polarizability: 30.332458 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -1.93
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4