2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1-benzofuran-7-carboxamide

• ChemBase ID: 652501
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(C(=O)NCc3ncc(nc3)C)cccc2cc(o1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C16H15N3O2/c1-10-7-18-13(8-17-10)9-19-16(20)14-5-3-4-12-6-11(2)21-15(12)14/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: VXNDQCKDQSYDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1-benzofuran-7-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1-benzofuran-7-carboxamide
• Synonyms: 2-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -4.65
• Polar Surface Area: 68.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.185231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90820205
• LogD (pH = 7.4): 0.908217
• Log P: 0.90821725
• Molar Refractivity: 78.392 cm^3
• Polarizability: 30.70873 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3