methyl 2-({3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(phenylsulfamoyl)phenyl}formamido)acetate

• ChemBase ID: 738266
• Molecular Formular: C25H25N3O6S
• Molecular Mass: 495.5475
• Monoisotopic Mass: 495.14640654
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)OC)cc(c1)NCc1cc2c(OCC2)cc1)Nc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C25H25N3O6S/c1-33-24(29)16-27-25(30)19-12-21(26-15-17-7-8-23-18(11-17)9-10-34-23)14-22(13-19)35(31,32)28-20-5-3-2-4-6-20/h2-8,11-14,26,28H,9-10,15-16H2,1H3,(H,27,30)
• InChIKey: JOYVEPQDGVXIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(phenylsulfamoyl)phenyl}formamido)acetate
• IUPAC Traditional name: methyl 2-({3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(phenylsulfamoyl)phenyl}formamido)acetate
• Synonyms: methyl N-{3-(anilinosulfonyl)-5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]benzoyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6791267
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2359476
• LogD (pH = 7.4): 2.0803492
• Log P: 2.2385733
• Molar Refractivity: 132.2982 cm^3
• Polarizability: 50.481747 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.98
• LOG S: -6.0
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 8