N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 540853
• Molecular Formular: C14H15N5O4
• Molecular Mass: 317.3
• Monoisotopic Mass: 317.11240399
• SMILES: c1(nonc1C)OCCNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H15N5O4/c1-8-14(19-23-18-8)22-5-4-15-13(21)9-2-3-10-11(6-9)17-12(20)7-16-10/h2-3,6,16H,4-5,7H2,1H3,(H,15,21)(H,17,20)
• InChIKey: WJQRVCHPCLMCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869024
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.58189803
• LogD (pH = 7.4): -0.5818991
• Log P: -0.58189774
• Molar Refractivity: 84.3586 cm^3
• Polarizability: 29.463085 Å^3
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.12
• LOG S: -2.93
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 5