N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 435211
• Molecular Formular: C27H26N2O5S
• Molecular Mass: 490.57074
• Monoisotopic Mass: 490.15624294
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)c3cc(N4C(=O)CCC4)ccc3)cc2)cc1)C
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C27H26N2O5S/c1-35(32,33)24-10-7-18(8-11-24)19-9-12-25-21(14-19)16-23(34-25)17-28-27(31)20-4-2-5-22(15-20)29-13-3-6-26(29)30/h2,4-5,7-12,14-15,23H,3,6,13,16-17H2,1H3,(H,28,31)
• InChIKey: NPZLRCTXEMVCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6075804
• LogD (pH = 7.4): 2.6075807
• Log P: 2.6075807
• Molar Refractivity: 133.5791 cm^3
• Polarizability: 52.97477 Å^3
• Polar Surface Area: 92.78 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: 3.36
• LOG S: -6.6
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5