2-(2,4-dichlorophenoxy)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide

• ChemBase ID: 726968
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: N([C@@H]1[C@H](COC1)OCC)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO4/c1-2-20-13-7-19-6-11(13)17-14(18)8-21-12-4-3-9(15)5-10(12)16/h3-5,11,13H,2,6-8H2,1H3,(H,17,18)/t11-,13-/m0/s1
• InChIKey: DVXXTXUEENORGN-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.112755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1292458
• LogD (pH = 7.4): 2.1291723
• Log P: 2.1292467
• Molar Refractivity: 79.1413 cm^3
• Polarizability: 31.491858 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.53
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6