N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase ID: 322838
• Molecular Formular: C24H27N5O4S
• Molecular Mass: 481.56728
• Monoisotopic Mass: 481.17837537
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c3[nH]c(c(c3ccc2)C)C)cccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cccc2c1[nH]c(c2C)C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C24H27N5O4S/c1-14-15(2)26-22-17(14)10-8-11-19(22)23(30)25-13-21-16(3)33-24(27-21)18-9-6-7-12-20(18)28-34(31,32)29(4)5/h6-12,26,28H,13H2,1-5H3,(H,25,30)
• InChIKey: XIRIQTGFZUTGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC Traditional name: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
• Synonyms: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.751119
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1956906
• LogD (pH = 7.4): 2.179181
• Log P: 2.1959116
• Molar Refractivity: 141.6129 cm^3
• Polarizability: 51.85957 Å^3
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.2
• LOG S: -7.68
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 5