2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase ID: 333568
• Molecular Formular: C23H31ClN2O5
• Molecular Mass: 450.95564
• Monoisotopic Mass: 450.19214978
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1OCCC1)CCC)c1c(Cl)cccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)CCOC)c1ccccc1Cl)CC1CCCO1
• InChI: InChI=1S/C23H31ClN2O5/c1-3-10-25(16-17-7-6-12-31-17)20(27)14-23(18-8-4-5-9-19(18)24)15-21(28)26(22(23)29)11-13-30-2/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3
• InChIKey: QHXLMYXHMRRIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC Traditional name: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• Synonyms: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.540243
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0827339
• LogD (pH = 7.4): 2.082734
• Log P: 2.082734
• Molar Refractivity: 117.6062 cm^3
• Polarizability: 45.981785 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -3.72
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7