N-methyl-3-[(2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 316886
• Molecular Formular: C13H11N5O3
• Molecular Mass: 285.25814
• Monoisotopic Mass: 285.08618924
• SMILES: c1(nc(no1)Cn1c(=O)cnc2c1cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C13H11N5O3/c1-14-12(20)13-16-10(17-21-13)7-18-9-5-3-2-4-8(9)15-6-11(18)19/h2-6H,7H2,1H3,(H,14,20)
• InChIKey: PVDWYHZBXUURTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-[(2-oxoquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: N-methyl-3-[(2-oxoquinoxalin-1(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.610382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42195514
• LogD (pH = 7.4): 0.4219406
• Log P: 0.42196518
• Molar Refractivity: 75.7725 cm^3
• Polarizability: 26.555967 Å^3
• Polar Surface Area: 100.69 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: -0.08
• LOG S: -2.52
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 3