N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-2-(thiophen-2-yl)acetamide

• ChemBase ID: 518249
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: C(=O)(C(=O)c1sccc1)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)C(=O)c1cccs1)Cc1nccn1C)C
• InChI: InChI=1S/C14H17N3O2S/c1-10(2)17(9-12-15-6-7-16(12)3)14(19)13(18)11-5-4-8-20-11/h4-8,10H,9H2,1-3H3
• InChIKey: AFBLTTWNISVZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-2-(thiophen-2-yl)acetamide
• Synonyms: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1715903
• LogD (pH = 7.4): 1.7023582
• Log P: 1.720007
• Molar Refractivity: 77.7197 cm^3
• Polarizability: 29.513126 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.88
• LOG S: -2.08
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5