N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

• ChemBase ID: 334138
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C29H27N3O2/c1-19-17-30-20(2)27(32-19)25-15-9-14-23-16-24(34-28(23)25)18-31-29(33)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,17,24,26H,16,18H2,1-2H3,(H,31,33)
• InChIKey: GKLZZWNQXVHXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3086767
• LogD (pH = 7.4): 4.308694
• Log P: 4.3086944
• Molar Refractivity: 131.9194 cm^3
• Polarizability: 52.62013 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -7.3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6