1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 700340
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: n1(c(=O)cnc2c1cccc2)Cc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C12H10N4O2/c1-8-14-11(15-18-8)7-16-10-5-3-2-4-9(10)13-6-12(16)17/h2-6H,7H2,1H3
• InChIKey: KZEJMDCDRPASDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoxalin-2-one
• Synonyms: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2223107
• LogD (pH = 7.4): 1.2223203
• Log P: 1.2223204
• Molar Refractivity: 66.7609 cm^3
• Polarizability: 23.549711 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -1.38
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 2