N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoxaline-2-carboxamide

• ChemBase ID: 862995
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1(nc2c(nc1)cccc2)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C13H11N5O2/c1-8-17-18-12(20-8)7-15-13(19)11-6-14-9-4-2-3-5-10(9)16-11/h2-6H,7H2,1H3,(H,15,19)
• InChIKey: QTKQUJORHWYMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoxaline-2-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoxaline-2-carboxamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33861345
• LogD (pH = 7.4): -0.33861113
• Log P: -0.33861092
• Molar Refractivity: 70.3594 cm^3
• Polarizability: 27.22495 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -1.56
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 3