2-(2,4-dichlorophenoxy)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]acetamide

• ChemBase ID: 414779
• Molecular Formular: C15H19Cl2NO3
• Molecular Mass: 332.22226
• Monoisotopic Mass: 331.07419883
• SMILES: N(C(=O)COc1c(cc(cc1)Cl)Cl)[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO3/c1-20-8-10-3-2-4-13(10)18-15(19)9-21-14-6-5-11(16)7-12(14)17/h5-7,10,13H,2-4,8-9H2,1H3,(H,18,19)/t10-,13-/m1/s1
• InChIKey: JONKDTAOLHTZBI-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.88606
• LogD (pH = 7.4): 2.8860598
• Log P: 2.88606
• Molar Refractivity: 82.4002 cm^3
• Polarizability: 32.57652 Å^3
• Polar Surface Area: 47.56 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: 3.18
• LOG S: -4.34
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6