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

• ChemBase ID: 316830
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)/C=C/c1ccncc1
• Canonical SMILES: O=C(/C=C/c1ccncc1)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C21H18N4O2/c26-20(5-4-15-6-8-22-9-7-15)25-13-17-12-16-2-1-3-18(21(16)27-17)19-14-23-10-11-24-19/h1-11,14,17H,12-13H2,(H,25,26)/b5-4+
• InChIKey: IEGWGHOBNWLWQK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5463245
• LogD (pH = 7.4): 1.6745962
• Log P: 1.6765833
• Molar Refractivity: 101.6043 cm^3
• Polarizability: 40.229 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -4.92
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5