4-chloro-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}benzamide

• ChemBase ID: 824827
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n1(c(cnc1)CNC(=O)c1c(cc(cc1)Cl)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-11(2)9-20-10-18-7-14(20)8-19-16(21)15-5-4-13(17)6-12(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
• InChIKey: XWXRXIKVZBYTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 4-chloro-2-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}benzamide
• Synonyms: 4-chloro-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6837478
• LogD (pH = 7.4): 3.126488
• Log P: 3.1590116
• Molar Refractivity: 85.9649 cm^3
• Polarizability: 32.33212 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.053396

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.12
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5