N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-1-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 485885
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: c1(C(=O)N(CCSc2ccc(Cl)cc2)CCO)n(ccn1)C
• Canonical SMILES: OCCN(C(=O)c1nccn1C)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2S/c1-18-7-6-17-14(18)15(21)19(8-10-20)9-11-22-13-4-2-12(16)3-5-13/h2-7,20H,8-11H2,1H3
• InChIKey: YOZMDCBVOOQGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-1-methylimidazole-2-carboxamide
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-1-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.4

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.57345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.836548
• LogD (pH = 7.4): 1.8381637
• Log P: 1.8381845
• Molar Refractivity: 90.4067 cm^3
• Polarizability: 34.274075 Å^3
• Polar Surface Area: 58.36 Å^2