N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase ID: 340461
• Molecular Formular: C25H23FN4O2
• Molecular Mass: 430.4741232
• Monoisotopic Mass: 430.18050422
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)Cc1c[nH]c2c1cccc2)F
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C25H23FN4O2/c1-14-11-27-15(2)24(30-14)19-7-8-21(26)20-10-17(32-25(19)20)13-29-23(31)9-16-12-28-22-6-4-3-5-18(16)22/h3-8,11-12,17,28H,9-10,13H2,1-2H3,(H,29,31)
• InChIKey: ISOHIZGVDZTVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.87335
• LogD (pH = 7.4): 2.8733675
• Log P: 2.8733678
• Molar Refractivity: 118.5528 cm^3
• Polarizability: 47.825897 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: 3.56
• LOG S: -6.62
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5