2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide

• ChemBase ID: 497536
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCSc1ccc(cc1)C)CC)C)C
• Canonical SMILES: CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)CCSc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-5-21(10-11-25-14-8-6-13(2)7-9-14)16(22)12-15-17(23)20(4)18(24)19(15)3/h6-9,15H,5,10-12H2,1-4H3
• InChIKey: HRMRNBQGVOFWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-{2-[(4-methylphenyl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184388
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6049755
• LogD (pH = 7.4): 1.6049753
• Log P: 1.6049755
• Molar Refractivity: 99.8253 cm^3
• Polarizability: 38.309067 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -2.87
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7