N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 852459
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Cn1c(=O)c(C)nc2c1cccc2)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)9-16-21-17(27-22-16)10-23(4)18(25)11-24-15-8-6-5-7-14(15)20-13(3)19(24)26/h5-8,12H,9-11H2,1-4H3
• InChIKey: LHTRAVNFFXNNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.216723
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6417271
• LogD (pH = 7.4): 1.6417427
• Log P: 1.641743
• Molar Refractivity: 102.7273 cm^3
• Polarizability: 37.63953 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -2.8
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 6