(2E)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 631234
• Molecular Formular: C21H18N2O2S
• Molecular Mass: 362.44482
• Monoisotopic Mass: 362.10889883
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)/C=C/c1sccc1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H18N2O2S/c24-20(7-6-18-4-2-12-26-18)23-14-17-13-16-3-1-5-19(21(16)25-17)15-8-10-22-11-9-15/h1-12,17H,13-14H2,(H,23,24)/b7-6+
• InChIKey: GKJLQKIJTWMKGW-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.351403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5865324
• LogD (pH = 7.4): 3.638248
• Log P: 3.6389592
• Molar Refractivity: 103.18 cm^3
• Polarizability: 40.66707 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -6.39