N-{[3-(methylcarbamoyl)phenyl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase ID: 440969
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: C(=O)(c1cc(CNC(=O)CCC(=O)Nc2c(SC)cccc2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CNC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C20H23N3O3S/c1-21-20(26)15-7-5-6-14(12-15)13-22-18(24)10-11-19(25)23-16-8-3-4-9-17(16)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: JOEWNWOOINONDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylcarbamoyl)phenyl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC Traditional name: N-{[3-(methylcarbamoyl)phenyl]methyl}-N'-[2-(methylsulfanyl)phenyl]succinamide
• Synonyms: N-{3-[(methylamino)carbonyl]benzyl}-N'-[2-(methylthio)phenyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121719
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8795587
• LogD (pH = 7.4): 1.8795582
• Log P: 1.879559
• Molar Refractivity: 109.8798 cm^3
• Polarizability: 41.097862 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.47
• LOG S: -3.27
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8