N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 762011
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: C(=O)(NC(C(=O)NCCc1nc[nH]c1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,18-12(19)11-4-3-7-21-11)13(20)16-6-5-10-8-15-9-17-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: LYLMSJWQBYFKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[2-(1H-imidazol-4-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.007921802
• LogD (pH = 7.4): 0.72915125
• Log P: 0.7811782
• Molar Refractivity: 80.6783 cm^3
• Polarizability: 30.557981 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.39
• LOG S: -1.77
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6