(2E)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase ID: 459938
• Molecular Formular: C25H22N2O3
• Molecular Mass: 398.45378
• Monoisotopic Mass: 398.16304257
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)/C=C/c3ncccc3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(/C=C/c1ccccn1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H22N2O3/c1-17(28)22-7-2-3-8-23(22)18-9-11-24-19(14-18)15-21(30-24)16-27-25(29)12-10-20-6-4-5-13-26-20/h2-14,21H,15-16H2,1H3,(H,27,29)/b12-10+
• InChIKey: APDBVVNCUVTDSB-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4796307
• LogD (pH = 7.4): 3.5168886
• Log P: 3.5173864
• Molar Refractivity: 116.2458 cm^3
• Polarizability: 45.76879 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -6.47
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6