2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 401920
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1sccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2cccs2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C20H22N2O4S/c1-21(13-16-5-4-10-27-16)17(23)11-20(12-18(24)22(2)19(20)25)14-6-8-15(26-3)9-7-14/h4-10H,11-13H2,1-3H3
• InChIKey: MGJFFJKCKNKLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7074287
• LogD (pH = 7.4): 1.7074287
• Log P: 1.7074287
• Molar Refractivity: 102.1963 cm^3
• Polarizability: 39.46379 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.31
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5