N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 858844
• Molecular Formular: C26H25FN4O2
• Molecular Mass: 444.5007032
• Monoisotopic Mass: 444.19615428
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H25FN4O2/c1-15-12-28-16(2)25(31-15)18-9-19-10-20(33-26(19)22(27)11-18)14-30-24(32)8-7-17-13-29-23-6-4-3-5-21(17)23/h3-6,9,11-13,20,29H,7-8,10,14H2,1-2H3,(H,30,32)
• InChIKey: JCAUICODXARSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7708235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3179064
• LogD (pH = 7.4): 3.3179362
• Log P: 3.3179364
• Molar Refractivity: 123.1538 cm^3
• Polarizability: 49.667114 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: 3.93
• LOG S: -7.08
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6