N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 318501
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C1(C(=O)N(CC(=O)c2ccc(cc2)O)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-22(13-18(25)15-4-6-17(24)7-5-15)20(27)16-9-19(26)23(12-16)11-14-3-2-8-21-10-14/h2-8,10,16,24H,9,11-13H2,1H3
• InChIKey: WENKQNABURDXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.729778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.02377456
• LogD (pH = 7.4): -0.06795453
• Log P: 0.098585986
• Molar Refractivity: 99.1944 cm^3
• Polarizability: 37.96538 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -1.25
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 6