2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase ID: 393388
• Molecular Formular: C22H27ClN4O4
• Molecular Mass: 446.92718
• Monoisotopic Mass: 446.17208304
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(C(c1nocc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(c1nocc1)C)C)c1ccccc1Cl)C
• InChI: InChI=1S/C22H27ClN4O4/c1-15(18-9-12-31-24-18)26(4)19(28)13-22(16-7-5-6-8-17(16)23)14-20(29)27(21(22)30)11-10-25(2)3/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: WDTNGWKZSMBWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• Synonyms: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.548916
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3056849
• LogD (pH = 7.4): 0.44117123
• Log P: 1.5896894
• Molar Refractivity: 117.0808 cm^3
• Polarizability: 45.064754 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.74
• LOG S: -2.29
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 7