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

• ChemBase ID: 828911
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCCc1ncsc1)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCc1cscn1
• InChI: InChI=1S/C14H14N4O2S/c19-13-6-16-11-2-1-9(5-12(11)18-13)14(20)15-4-3-10-7-21-8-17-10/h1-2,5,7-8,16H,3-4,6H2,(H,15,20)(H,18,19)
• InChIKey: ITGJMXFHIRLCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: 3-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: 3-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.16083243
• LogD (pH = 7.4): 0.16112517
• Log P: 0.16113022
• Molar Refractivity: 82.529 cm^3
• Polarizability: 29.572828 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.03
• LOG S: -2.69
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4