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

• ChemBase ID: 326926
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O4/c1-14-12-25-15(2)21(27-14)18-8-5-7-16-11-17(31-22(16)18)13-26-24(28)19-9-6-10-20(29-3)23(19)30-4/h5-10,12,17H,11,13H2,1-4H3,(H,26,28)
• InChIKey: WTJLVUYSMPRQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3363786
• LogD (pH = 7.4): 2.3363957
• Log P: 2.336396
• Molar Refractivity: 116.1249 cm^3
• Polarizability: 45.951954 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -5.67
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4