2-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]-N-cyclopropylacetamide

• ChemBase ID: 603120
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: c1(c2c(c(c(cc2)OC)OC)Cl)n(CC(=O)NC2CC2)ccn1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)c1nccn1CC(=O)NC1CC1
• InChI: InChI=1S/C16H18ClN3O3/c1-22-12-6-5-11(14(17)15(12)23-2)16-18-7-8-20(16)9-13(21)19-10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H,19,21)
• InChIKey: DUEPYKNSGZWBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]-N-cyclopropylacetamide
• IUPAC Traditional name: 2-[2-(2-chloro-3,4-dimethoxyphenyl)imidazol-1-yl]-N-cyclopropylacetamide
• Synonyms: 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]-N-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3076179
• LogD (pH = 7.4): 1.7407209
• Log P: 1.7522055
• Molar Refractivity: 96.757 cm^3
• Polarizability: 34.06769 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.78
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6