4-({[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase ID: 450229
• Molecular Formular: C22H20N2O5S
• Molecular Mass: 424.4696
• Monoisotopic Mass: 424.10929275
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2cc[n+]([O-])cc2)cc1)C
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C22H20N2O5S/c1-30(27,28)19-7-5-15(6-8-19)20-4-2-3-17-13-18(29-21(17)20)14-23-22(25)16-9-11-24(26)12-10-16/h2-12,18H,13-14H2,1H3,(H,23,25)
• InChIKey: ACSFIHHVKZBOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-({[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)isonicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8009676
• LogD (pH = 7.4): 0.8009718
• Log P: 0.8009719
• Molar Refractivity: 113.8603 cm^3
• Polarizability: 44.716717 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -5.7
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 4