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

• ChemBase ID: 853105
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: N([C@@H]1[C@@H](O)COC1)(C(=O)COc1c(cc(cc1)Cl)Cl)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO4/c1-2-17(11-6-20-7-12(11)18)14(19)8-21-13-4-3-9(15)5-10(13)16/h3-5,11-12,18H,2,6-8H2,1H3/t11-,12-/m0/s1
• InChIKey: PDBTXEKRACHAQS-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.725612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7097963
• LogD (pH = 7.4): 1.7097962
• Log P: 1.7097963
• Molar Refractivity: 79.2868 cm^3
• Polarizability: 31.423826 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.89
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5