(2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide

• ChemBase ID: 363226
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)/C=C/C(C)C)c1nc(cnc1C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C)/C=C/C(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-12(2)5-6-19(26)24-11-17-8-15-7-16(22)9-18(21(15)27-17)20-14(4)23-10-13(3)25-20/h5-7,9-10,12,17H,8,11H2,1-4H3,(H,24,26)/b6-5+
• InChIKey: XRKVXBUPFPIFBS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide
• Synonyms: (2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-2-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8147645
• LogD (pH = 7.4): 2.8147817
• Log P: 2.814782
• Molar Refractivity: 102.2152 cm^3
• Polarizability: 40.15509 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -6.71
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4