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

• ChemBase ID: 322469
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O2/c1-15-13-27-17(3)25(29-15)21-9-6-7-18-11-19(32-26(18)21)14-28-24(31)12-22-16(2)30-23-10-5-4-8-20(22)23/h4-10,13,19,30H,11-12,14H2,1-3H3,(H,28,31)
• InChIKey: JAOTYCVIQZDION-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-methyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.426152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9302099
• LogD (pH = 7.4): 2.930227
• Log P: 2.9302273
• Molar Refractivity: 123.4861 cm^3
• Polarizability: 49.988743 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.81
• LOG S: -6.73
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5