2-{4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 417784
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)C(CCc2ccccc2)CCC1
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c22-20(24)15-26-19-12-9-17(10-13-19)21(25)23-14-4-7-18(23)11-8-16-5-2-1-3-6-16/h1-3,5-6,9-10,12-13,18H,4,7-8,11,14-15H2,(H2,22,24)
• InChIKey: SXYSOVIEUMJARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(4-{[2-(2-phenylethyl)pyrrolidin-1-yl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.881551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.707875
• LogD (pH = 7.4): 2.7078753
• Log P: 2.7078753
• Molar Refractivity: 100.4796 cm^3
• Polarizability: 38.639618 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.84
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7