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

• ChemBase ID: 522554
• Molecular Formular: C26H25NO5S
• Molecular Mass: 463.5454
• Monoisotopic Mass: 463.14534391
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)/C=C/c2ccc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H25NO5S/c1-31-21-11-6-18(7-12-21)8-15-25(28)27-17-22-16-20-4-3-5-24(26(20)32-22)19-9-13-23(14-10-19)33(2,29)30/h3-15,22H,16-17H2,1-2H3,(H,27,28)/b15-8+
• InChIKey: ZMCKCEPFMHTUSN-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.626387
• LogD (pH = 7.4): 3.6263876
• Log P: 3.6263876
• Molar Refractivity: 128.9138 cm^3
• Polarizability: 51.40057 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -6.63
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5