3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid

• ChemBase ID: 225258
• Molecular Formular: C18H15N3O6
• Molecular Mass: 369.3282
• Monoisotopic Mass: 369.09608522
• SMILES: c1(c(C(=O)O)nccn1)C(=O)Nc1cc(c(c2oc(cc2)CO)cc1)OC
• Canonical SMILES: COc1cc(ccc1c1ccc(o1)CO)NC(=O)c1nccnc1C(=O)O
• InChI: InChI=1S/C18H15N3O6/c1-26-14-8-10(2-4-12(14)13-5-3-11(9-22)27-13)21-17(23)15-16(18(24)25)20-7-6-19-15/h2-8,22H,9H2,1H3,(H,21,23)(H,24,25)
• InChIKey: FSLMTNMHHQYWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid

Database IDs

• PubChem SID: 164281168
• PubChem CID: 56723796

CALCULATED PROPERTIES

• Acid pKa: 3.0187247
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6846398
• LogD (pH = 7.4): -2.7120728
• Log P: 0.7615214
• Molar Refractivity: 94.4736 cm^3
• Polarizability: 36.35291 Å^3
• Polar Surface Area: 134.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds