N-[2-(1H-imidazol-4-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 539139
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O/c1-10-7-11(2)13(4)15(12(10)3)16(20)18-6-5-14-8-17-9-19-14/h7-9H,5-6H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: IXKWSIADUCDLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101002
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2366366
• LogD (pH = 7.4): 2.973709
• Log P: 3.0257354
• Molar Refractivity: 81.9425 cm^3
• Polarizability: 30.306934 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.82
• LOG S: -2.74
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4