N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide

• ChemBase ID: 3675
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)c2ccc(O)cc2)cc1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
• InChIKey: CJIIERPDFZUYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: @coelenteramide
• Synonyms: Coelenteramide

Database IDs

• PubChem SID: 46506249; 160967113
• PubChem CID: 5326781

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.179577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.5959725
• LogD (pH = 7.4): 4.588924
• Log P: 4.5960636
• Molar Refractivity: 119.682 cm^3
• Polarizability: 46.543255 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.34
• LOG S: -5.17
• Solubility (Water): 2.77e-03 g/l

DETAILS

DrugBank - DB04049

Drug information: experimental