N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 849576
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)c1nc2ccccc2[nH]c1=O)(C)C
• InChI: InChI=1S/C15H19N3O3/c1-15(2,9-21-3)8-16-13(19)12-14(20)18-11-7-5-4-6-10(11)17-12/h4-7H,8-9H2,1-3H3,(H,16,19)(H,18,20)
• InChIKey: CERSIEFAMHXODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.999287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5899409
• LogD (pH = 7.4): 1.5898385
• Log P: 1.5899422
• Molar Refractivity: 82.1366 cm^3
• Polarizability: 30.001196 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.22
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5