2-(2,4-dichlorophenoxy)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide

• ChemBase ID: 623077
• Molecular Formular: C15H17Cl2N3O2S
• Molecular Mass: 374.28538
• Monoisotopic Mass: 373.04185316
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H17Cl2N3O2S/c1-10-13(20-9-19-10)8-23-5-4-18-15(21)7-22-14-3-2-11(16)6-12(14)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: HUQLRPRNOKPMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3296634
• LogD (pH = 7.4): 2.0590477
• Log P: 2.1084387
• Molar Refractivity: 94.2998 cm^3
• Polarizability: 36.484726 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -4.06
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8