N-{2-[(3-{[(5-ethylfuran-2-yl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide

• ChemBase ID: 574742
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1oc(cc1)CC)Nc1c(C)cccc1
• Canonical SMILES: CCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1C)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C25H30N4O5S/c1-4-21-9-10-22(34-21)16-28-20-13-19(25(31)27-12-11-26-18(3)30)14-23(15-20)35(32,33)29-24-8-6-5-7-17(24)2/h5-10,13-15,28-29H,4,11-12,16H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: STNQAFIVWKWPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-{[(5-ethylfuran-2-yl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(3-{[(5-ethylfuran-2-yl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-{[(5-ethyl-2-furyl)methyl]amino}-5-{[(2-methylphenyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0477653
• LogD (pH = 7.4): 1.9031749
• Log P: 2.0500932
• Molar Refractivity: 136.1711 cm^3
• Polarizability: 51.445942 Å^3
• Polar Surface Area: 129.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 7.719488
• H Acceptors: 5
• H Donor: 4

供应商提供(Chembridge)

• Log P: 2.47
• LOG S: -5.43
• Polar Surface Area: 129.54 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 4