N-[(3-methylphenyl)methyl]-2,3-dioxo-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 857768
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)23(11-14-6-4-5-13(3)9-14)20(26)15-7-8-16-17(10-15)22-19(25)18(24)21-16/h4-10,12H,11H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: VTNHSFRRJKIASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-2,3-dioxo-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-isopropyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-isopropyl-N-(3-methylbenzyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.940864
• LogD (pH = 7.4): 2.9399083
• Log P: 2.9408762
• Molar Refractivity: 102.6282 cm^3
• Polarizability: 37.23504 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -3.21
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4