2-(2,4-dichlorophenoxy)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase ID: 626776
• Molecular Formular: C14H14Cl2N2O2S
• Molecular Mass: 345.24416
• Monoisotopic Mass: 344.01530406
• SMILES: n1c(c(sc1C)CNC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(NCc1sc(nc1C)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O2S/c1-8-13(21-9(2)18-8)6-17-14(19)7-20-12-4-3-10(15)5-11(12)16/h3-5H,6-7H2,1-2H3,(H,17,19)
• InChIKey: VDRVSBNOZIGYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6869068
• LogD (pH = 7.4): 2.688486
• Log P: 2.688521
• Molar Refractivity: 83.5716 cm^3
• Polarizability: 32.496983 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.67
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5