3-({[2-(benzylsulfanyl)ethyl]carbamoyl}amino)-N,N,2-trimethylbenzamide

• ChemBase ID: 514624
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(c1c(c(NC(=O)NCCSCc2ccccc2)ccc1)C)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N(C)C)NCCSCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-15-17(19(24)23(2)3)10-7-11-18(15)22-20(25)21-12-13-26-14-16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H2,21,22,25)
• InChIKey: IGLAOXNSAYFRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(benzylsulfanyl)ethyl]carbamoyl}amino)-N,N,2-trimethylbenzamide
• IUPAC Traditional name: 3-({[2-(benzylsulfanyl)ethyl]carbamoyl}amino)-N,N,2-trimethylbenzamide
• Synonyms: 3-[({[2-(benzylthio)ethyl]amino}carbonyl)amino]-N,N,2-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3255646
• LogD (pH = 7.4): 3.3255644
• Log P: 3.3255649
• Molar Refractivity: 110.1951 cm^3
• Polarizability: 40.960087 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -4.27
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7