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

• ChemBase ID: 681025
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(C(C)C)CCSc1ccccc1)cc2
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CCSc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13(2)23(10-11-27-15-6-4-3-5-7-15)20(26)14-8-9-16-17(12-14)22-19(25)18(24)21-16/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: DAWPFZCFRDAENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.873222
• LogD (pH = 7.4): 2.8722672
• Log P: 2.8732345
• Molar Refractivity: 110.0255 cm^3
• Polarizability: 40.36185 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.48
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 6