3-butanamido-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylbenzamide

• ChemBase ID: 437375
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C18H24N4O2/c1-4-7-17(23)20-15-9-6-8-14(12-15)18(24)21(3)13-16-19-10-11-22(16)5-2/h6,8-12H,4-5,7,13H2,1-3H3,(H,20,23)
• InChIKey: MRVDXFDRIUMGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylbenzamide
• IUPAC Traditional name: 3-butanamido-N-[(1-ethylimidazol-2-yl)methyl]-N-methylbenzamide
• Synonyms: 3-(butyrylamino)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3794212
• LogD (pH = 7.4): 1.897049
• Log P: 1.9137067
• Molar Refractivity: 95.5604 cm^3
• Polarizability: 35.418144 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.06
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7