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

• ChemBase ID: 722804
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C#Cc2ccccc2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C24H21N3O2/c1-16-14-25-17(2)24(27-16)19-9-10-22-20(12-19)13-21(29-22)15-26-23(28)11-8-18-6-4-3-5-7-18/h3-7,9-10,12,14,21H,13,15H2,1-2H3,(H,26,28)
• InChIKey: PNQNTSDXECUYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1730797
• LogD (pH = 7.4): 3.173113
• Log P: 3.1731136
• Molar Refractivity: 108.3326 cm^3
• Polarizability: 43.722927 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -7.25
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5