2-(2,5-dimethoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 359464
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: c1(n(ccn1)C)SCCNC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)NCCSc1nccn1C)OC
• InChI: InChI=1S/C16H21N3O3S/c1-19-8-6-18-16(19)23-9-7-17-15(20)11-12-10-13(21-2)4-5-14(12)22-3/h4-6,8,10H,7,9,11H2,1-3H3,(H,17,20)
• InChIKey: WZYWRBFNZHXLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-(2,5-dimethoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.494453
• LogD (pH = 7.4): 1.6692072
• Log P: 1.6720936
• Molar Refractivity: 91.3868 cm^3
• Polarizability: 35.186646 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.0
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 8