2-(2,4-dichlorophenoxy)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 563443
• Molecular Formular: C14H15Cl2N3O2S
• Molecular Mass: 360.2588
• Monoisotopic Mass: 359.0262031
• SMILES: c1(nc(cs1)CNC(=O)COc1c(cc(cc1)Cl)Cl)N(C)C
• Canonical SMILES: O=C(NCc1csc(n1)N(C)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O2S/c1-19(2)14-18-10(8-22-14)6-17-13(20)7-21-12-4-3-9(15)5-11(12)16/h3-5,8H,6-7H2,1-2H3,(H,17,20)
• InChIKey: DCNQNCQQSZBZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.529897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.174998
• LogD (pH = 7.4): 3.1753786
• Log P: 3.1754124
• Molar Refractivity: 88.135 cm^3
• Polarizability: 33.80895 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6