2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 405773
• Molecular Formular: C22H28ClN3O3
• Molecular Mass: 417.92902
• Monoisotopic Mass: 417.18191945
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC=C)CC=C)c1c(Cl)cccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl)CC=C
• InChI: InChI=1S/C22H28ClN3O3/c1-5-11-25(12-6-2)19(27)15-22(17-9-7-8-10-18(17)23)16-20(28)26(21(22)29)14-13-24(3)4/h5-10H,1-2,11-16H2,3-4H3
• InChIKey: YCXQNPIRAPIJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• Synonyms: N,N-diallyl-2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.548908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58244
• LogD (pH = 7.4): 1.1644162
• Log P: 2.3129344
• Molar Refractivity: 115.3799 cm^3
• Polarizability: 44.47085 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -2.61
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 9