N-[3-benzyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-4,5-dihydropyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide

• ChemBase ID: 126663
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: c1ccc(cc1)Cc1c(nc/c(=C/2\C=CC(=O)C=C2)/[nH]1)NC(=O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1nc/c(=C\2/C=CC(=O)C=C2)/[nH]c1Cc1ccccc1)Cc1ccc(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/h1-13,16,27,29H,14-15H2,(H,28,31)
• InChIKey: JIAUJOOGSKJAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-benzyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-4,5-dihydropyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: coelenteramide
• Synonyms: Coelenteramide; Coelenteramide

Database IDs

• CAS Number: 50611-86-4
• PubChem SID: 162220993
• PubChem CID: 5326781
• Chemspider ID: 4484099
• Wikipedia Title: Coelenteramide

CALCULATED PROPERTIES

• Acid pKa: 9.067569
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48263034
• LogD (pH = 7.4): 0.76793736
• Log P: 2.0671887
• Molar Refractivity: 133.4329 cm^3
• Polarizability: 45.186245 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 678.298 °C at 760 mmHg
• Flash Point: 364.022 °C
• Density: 1.26 g/cm3