N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 856618
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C17H19N3O2/c1-10-8-18-11(2)17(20-10)13-4-5-16-14(6-13)7-15(22-16)9-19-12(3)21/h4-6,8,15H,7,9H2,1-3H3,(H,19,21)
• InChIKey: IZYWBBSTSAUYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7975303
• LogD (pH = 7.4): 0.7975637
• Log P: 0.7975641
• Molar Refractivity: 82.528 cm^3
• Polarizability: 33.375042 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.73
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3