(2E)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 337104
• Molecular Formular: C23H20ClN3O3
• Molecular Mass: 421.8762
• Monoisotopic Mass: 421.1193192
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)/C=C/c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1cnccn1
• InChI: InChI=1S/C23H20ClN3O3/c1-29-18-5-2-15(3-6-18)4-7-22(28)27-13-19-11-16-10-17(24)12-20(23(16)30-19)21-14-25-8-9-26-21/h2-10,12,14,19H,11,13H2,1H3,(H,27,28)/b7-4+
• InChIKey: GNRKZALUAJHDBL-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide
• Synonyms: (2E)-N-{[5-chloro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3406258
• LogD (pH = 7.4): 3.340629
• Log P: 3.340629
• Molar Refractivity: 115.0292 cm^3
• Polarizability: 45.49252 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -6.2
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5