(2E)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-4-yl)prop-2-enamide

• ChemBase ID: 351828
• Molecular Formular: C24H22N2O4S
• Molecular Mass: 434.50748
• Monoisotopic Mass: 434.13002819
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)/C=C/c3ccncc3)cc2)cc1)C
• Canonical SMILES: O=C(/C=C/c1ccncc1)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H22N2O4S/c1-31(28,29)22-6-3-18(4-7-22)19-5-8-23-20(14-19)15-21(30-23)16-26-24(27)9-2-17-10-12-25-13-11-17/h2-14,21H,15-16H2,1H3,(H,26,27)/b9-2+
• InChIKey: YTNXITVNONMVDK-XNWCZRBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-4-yl)prop-2-enamide
• Synonyms: (2E)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(4-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4361305
• LogD (pH = 7.4): 2.5643992
• Log P: 2.5663865
• Molar Refractivity: 120.2937 cm^3
• Polarizability: 47.9783 Å^3
• Polar Surface Area: 85.36 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: 2.64
• LOG S: -5.8
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5