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

• ChemBase ID: 589113
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H21N3O2/c1-11-4-5-12(2)16(13(11)3)21-9-15(20)18-7-6-14-8-17-10-19-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: AQIJGWNNAVDPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3859433
• LogD (pH = 7.4): 2.1230164
• Log P: 2.175043
• Molar Refractivity: 82.1929 cm^3
• Polarizability: 31.282242 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -2.97
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6