1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 633653
• Molecular Formular: C15H18Cl2N2O3
• Molecular Mass: 345.22102
• Monoisotopic Mass: 344.06944781
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O3/c1-2-18-15(21)10-5-6-19(8-10)14(20)9-22-13-4-3-11(16)7-12(13)17/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,18,21)
• InChIKey: MVMDWSKBLCCZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-[(2,4-dichlorophenoxy)acetyl]-N-ethyl-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7000475
• LogD (pH = 7.4): 1.7000475
• Log P: 1.7000476
• Molar Refractivity: 84.9254 cm^3
• Polarizability: 33.12756 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5