N-ethyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 551810
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC1OCCC1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CC)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H30N2O4/c1-4-23(15-17-10-8-12-28-17)19(25)13-22(18-11-7-6-9-16(18)3)14-20(26)24(5-2)21(22)27/h6-7,9,11,17H,4-5,8,10,12-15H2,1-3H3
• InChIKey: XDGRNZRTIIGBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.601593
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8733717
• LogD (pH = 7.4): 1.8733718
• Log P: 1.8733718
• Molar Refractivity: 107.0237 cm^3
• Polarizability: 41.450825 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.56
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5