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

• ChemBase ID: 721626
• Molecular Formular: C14H12N4O3S
• Molecular Mass: 316.33508
• Monoisotopic Mass: 316.06301126
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCc1ncsc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1cscn1
• InChI: InChI=1S/C14H12N4O3S/c19-12(15-4-3-9-6-22-7-16-9)8-1-2-10-11(5-8)18-14(21)13(20)17-10/h1-2,5-7H,3-4H2,(H,15,19)(H,17,20)(H,18,21)
• InChIKey: VINBVOGBVKNJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032085
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40737203
• LogD (pH = 7.4): 0.4067081
• Log P: 0.4076733
• Molar Refractivity: 82.9085 cm^3
• Polarizability: 29.691467 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.57
• LOG S: -2.33
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 4