2-methyl-2-{4-[2-(propan-2-yl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase ID: 648249
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1(c(ncc1)C(C)C)c1ccc(C(C(=O)N)(C)C)cc1
• Canonical SMILES: CC(c1nccn1c1ccc(cc1)C(C(=O)N)(C)C)C
• InChI: InChI=1S/C16H21N3O/c1-11(2)14-18-9-10-19(14)13-7-5-12(6-8-13)16(3,4)15(17)20/h5-11H,1-4H3,(H2,17,20)
• InChIKey: XOTLQPUOZDUQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{4-[2-(propan-2-yl)-1H-imidazol-1-yl]phenyl}propanamide
• IUPAC Traditional name: 2-[4-(2-isopropylimidazol-1-yl)phenyl]-2-methylpropanamide
• Synonyms: 2-[4-(2-isopropyl-1H-imidazol-1-yl)phenyl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.023302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1523564
• LogD (pH = 7.4): 2.951025
• Log P: 3.0328035
• Molar Refractivity: 89.8538 cm^3
• Polarizability: 31.441057 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -2.97
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4