2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 777050
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(C(=O)N(C(C)C)CCSc2ccccc2)[nH]c(=O)[nH]c1
• Canonical SMILES: CC(N(C(=O)c1c[nH]c(=O)[nH]1)CCSc1ccccc1)C
• InChI: InChI=1S/C15H19N3O2S/c1-11(2)18(14(19)13-10-16-15(20)17-13)8-9-21-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,16,17,20)
• InChIKey: XCIQAULXSLTNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-isopropyl-2-oxo-N-[2-(phenylthio)ethyl]-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.12265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8437002
• LogD (pH = 7.4): 1.836266
• Log P: 1.8437964
• Molar Refractivity: 85.484 cm^3
• Polarizability: 32.53459 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.42
• LOG S: -3.49
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6