2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 852745
• Molecular Formular: C16H18ClNO3S
• Molecular Mass: 339.83702
• Monoisotopic Mass: 339.06959212
• SMILES: C(=O)(N(Cc1sccc1)CCOC)COc1c(Cl)cccc1
• Canonical SMILES: COCCN(C(=O)COc1ccccc1Cl)Cc1cccs1
• InChI: InChI=1S/C16H18ClNO3S/c1-20-9-8-18(11-13-5-4-10-22-13)16(19)12-21-15-7-3-2-6-14(15)17/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: LNHNLNDSHNCVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.128391
• LogD (pH = 7.4): 3.128391
• Log P: 3.128391
• Molar Refractivity: 87.5722 cm^3
• Polarizability: 34.12851 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.511816
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.59
• LOG S: -4.75
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0