1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 467102
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(Oc3ccccc3)ccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)11-12-25-16-18(14-21(25)26)22(27)23-15-17-7-6-10-20(13-17)28-19-8-4-3-5-9-19/h3-10,13,18H,11-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: WLNMGWPMALRZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-5-oxo-N-(3-phenoxybenzyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.78
• Polar Surface Area: 61.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.346728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1718185
• LogD (pH = 7.4): 0.58349544
• Log P: 1.682857
• Molar Refractivity: 108.8319 cm^3
• Polarizability: 42.28155 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8