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

• ChemBase ID: 841165
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c1(c(C(=O)NCC(c2sccc2)OC)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCC(c1cccs1)OC
• InChI: InChI=1S/C14H17N3O4S/c1-3-21-14(19)12-11(16-8-17-12)13(18)15-7-9(20-2)10-5-4-6-22-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: RYFXPUAGWHTBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.429155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0016273
• LogD (pH = 7.4): 0.32094702
• Log P: 1.0453746
• Molar Refractivity: 81.4835 cm^3
• Polarizability: 30.853771 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.63
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 8