3-(3-hydroxyquinoxalin-2-yl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide

• ChemBase ID: 659916
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC(c1sccc1)OC)O
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H19N3O3S/c1-24-15(16-7-4-10-25-16)11-19-17(22)9-8-14-18(23)21-13-6-3-2-5-12(13)20-14/h2-7,10,15H,8-9,11H2,1H3,(H,19,22)(H,21,23)
• InChIKey: BNJCYMZLXUSLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-[2-methoxy-2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6130683
• LogD (pH = 7.4): 2.6129844
• Log P: 2.613083
• Molar Refractivity: 94.1647 cm^3
• Polarizability: 37.85766 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -4.1
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7