3-(3-hydroxyquinoxalin-2-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase ID: 666306
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCc1nccs1)O
• Canonical SMILES: O=C(NCc1nccs1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C15H14N4O2S/c20-13(17-9-14-16-7-8-22-14)6-5-12-15(21)19-11-4-2-1-3-10(11)18-12/h1-4,7-8H,5-6,9H2,(H,17,20)(H,19,21)
• InChIKey: JBIWLLMZYSLRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-(1,3-thiazol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4191586
• LogD (pH = 7.4): 1.4192674
• Log P: 1.4193693
• Molar Refractivity: 81.0965 cm^3
• Polarizability: 32.613 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -3.42
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5