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

• ChemBase ID: 324133
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O2/c1-16-13-27-17(2)26(30-16)18-7-9-24-20(11-18)12-21(32-24)15-29-25(31)10-8-19-14-28-23-6-4-3-5-22(19)23/h3-7,9,11,13-14,21,28H,8,10,12,15H2,1-2H3,(H,29,31)
• InChIKey: GFBBKHCWKVOLKQ-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-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1752007
• LogD (pH = 7.4): 3.175234
• Log P: 3.1752346
• Molar Refractivity: 122.9374 cm^3
• Polarizability: 50.065147 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -6.88
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6