6-[4-(1-ethoxyethyl)phenyl]pyrazine-2-carboxylic acid

• ChemBase ID: 342817
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1c(C(=O)O)cncc1c1ccc(cc1)C(OCC)C
• Canonical SMILES: CCOC(c1ccc(cc1)c1cncc(n1)C(=O)O)C
• InChI: InChI=1S/C15H16N2O3/c1-3-20-10(2)11-4-6-12(7-5-11)13-8-16-9-14(17-13)15(18)19/h4-10H,3H2,1-2H3,(H,18,19)
• InChIKey: JSZIXCXLJONCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-ethoxyethyl)phenyl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-[4-(1-ethoxyethyl)phenyl]pyrazine-2-carboxylic acid
• Synonyms: 6-[4-(1-ethoxyethyl)phenyl]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.421178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19512278
• LogD (pH = 7.4): -1.1342036
• Log P: 2.2635696
• Molar Refractivity: 74.1271 cm^3
• Polarizability: 29.87176 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -2.51
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5