N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 739249
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1c[nH]c(=O)[nH]1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H19N3O2S/c1-3-8-18(14(19)13-9-16-15(20)17-13)10-11-4-6-12(21-2)7-5-11/h4-7,9H,3,8,10H2,1-2H3,(H2,16,17,20)
• InChIKey: WLMWSYHWSGJKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-[4-(methylthio)benzyl]-2-oxo-N-propyl-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.122472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1320853
• LogD (pH = 7.4): 2.124648
• Log P: 2.1321814
• Molar Refractivity: 85.9096 cm^3
• Polarizability: 32.52907 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: 2.65
• LOG S: -3.69
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6