N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(3-phenylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 663894
• Molecular Formular: C24H31N5O4S
• Molecular Mass: 485.59904
• Monoisotopic Mass: 485.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nonc2C)C)cc(c1)NCCCc1ccccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCCCc2ccccc2)cc(c1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C24H31N5O4S/c1-17(2)28-34(31,32)22-14-20(24(30)29(4)16-23-18(3)26-33-27-23)13-21(15-22)25-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17,25,28H,8,11-12,16H2,1-4H3
• InChIKey: DYYYPHFHTRVDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(3-phenylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-(isopropylsulfamoyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(3-phenylpropyl)amino]benzamide
• Synonyms: 3-[(isopropylamino)sulfonyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(3-phenylpropyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9395075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3296082
• LogD (pH = 7.4): 2.3298435
• Log P: 2.3309696
• Molar Refractivity: 134.3667 cm^3
• Polarizability: 50.32988 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.5
• LOG S: -5.35
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 9