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

• ChemBase ID: 588958
• Molecular Formular: C26H26FN3O4
• Molecular Mass: 463.5007432
• Monoisotopic Mass: 463.19073455
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CCC(=O)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26FN3O4/c1-15-13-28-16(2)25(30-15)20-8-9-22(27)21-12-19(34-26(20)21)14-29-24(32)11-10-23(31)17-4-6-18(33-3)7-5-17/h4-9,13,19H,10-12,14H2,1-3H3,(H,29,32)
• InChIKey: MCPUDRRWAFHLKD-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}-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3616786
• LogD (pH = 7.4): 2.3616962
• Log P: 2.3616965
• Molar Refractivity: 123.918 cm^3
• Polarizability: 48.88591 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -5.81
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7