1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase ID: 489007
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H20N6O2/c1-5-13(16-20-11(4)23-25-16)22-17(24)21-12-6-7-14-15(8-12)19-10(3)9(2)18-14/h6-8,13H,5H2,1-4H3,(H2,21,22,24)
• InChIKey: QJLMHIABYCPYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC Traditional name: 1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• Synonyms: N-(2,3-dimethylquinoxalin-6-yl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2195644
• LogD (pH = 7.4): 2.2197897
• Log P: 2.219793
• Molar Refractivity: 93.2678 cm^3
• Polarizability: 35.75274 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -3.94
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4