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

• ChemBase ID: 757798
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C20H22N2O3/c1-14-5-2-3-6-17(14)18-7-4-12-22(18)20(24)15-8-10-16(11-9-15)25-13-19(21)23/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H2,21,23)
• InChIKey: QJUNDZRMNMPEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4880667
• LogD (pH = 7.4): 2.4880667
• Log P: 2.4880667
• Molar Refractivity: 96.1648 cm^3
• Polarizability: 36.719307 Å^3
• Polar Surface Area: 72.63 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: 2.58
• LOG S: -3.87
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5