ethyl 5-{[2-(benzylsulfanyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase ID: 540640
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(c(C(=O)NCCSCc2ccccc2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C16H19N3O3S/c1-2-22-16(21)14-13(18-11-19-14)15(20)17-8-9-23-10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: BAAPBEWMWQURGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[2-(benzylsulfanyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[2-(benzylsulfanyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• Synonyms: ethyl 5-({[2-(benzylthio)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.432158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7648236
• LogD (pH = 7.4): 1.0851151
• Log P: 1.8082929
• Molar Refractivity: 91.055 cm^3
• Polarizability: 34.46182 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.56
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 9