2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(2-methylpropyl)acetamide

• ChemBase ID: 355635
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(CC(C)C)C)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)15-24(5)19(26)13-22(17-8-7-9-18(12-17)29-6)14-20(27)25(21(22)28)11-10-23(3)4/h7-9,12,16H,10-11,13-15H2,1-6H3
• InChIKey: VJQLVCGRNCEDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593882
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5623523
• LogD (pH = 7.4): 0.18450382
• Log P: 1.3330219
• Molar Refractivity: 112.4571 cm^3
• Polarizability: 43.76213 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -2.0
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6