N-(1,3-dihydro-2-benzofuran-5-yl)-3-({[2-(furan-2-yl)phenyl]methyl}amino)-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 672982
• Molecular Formular: C29H29N3O5S
• Molecular Mass: 531.62266
• Monoisotopic Mass: 531.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)COC3)cc(c1)NCc1c(c2occc2)cccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2ccccc2c2ccco2)cc(c1)C(=O)Nc1ccc2c(c1)COC2)C
• InChI: InChI=1S/C29H29N3O5S/c1-19(2)32-38(34,35)26-14-22(29(33)31-24-10-9-21-17-36-18-23(21)13-24)12-25(15-26)30-16-20-6-3-4-7-27(20)28-8-5-11-37-28/h3-15,19,30,32H,16-18H2,1-2H3,(H,31,33)
• InChIKey: ABFJPEUOOHTVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-3-({[2-(furan-2-yl)phenyl]methyl}amino)-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-3-({[2-(furan-2-yl)phenyl]methyl}amino)-5-(isopropylsulfamoyl)benzamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-3-{[2-(2-furyl)benzyl]amino}-5-[(isopropylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.199858
• LogD (pH = 7.4): 4.198783
• Log P: 4.199948
• Molar Refractivity: 150.2687 cm^3
• Polarizability: 57.750923 Å^3
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.35
• LOG S: -6.77
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 7