2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase ID: 419788
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CCOC)C)c1ccccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O5/c1-26(13-15-31-2)21(28)16-24(19-8-4-3-5-9-19)17-22(29)27(23(24)30)12-7-14-32-20-10-6-11-25-18-20/h3-6,8-11,18H,7,12-17H2,1-2H3
• InChIKey: RWUHLVNHTBQEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-methylacetamide
• Synonyms: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-(2-methoxyethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.607111
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.59724915
• LogD (pH = 7.4): 0.6661345
• Log P: 0.66710687
• Molar Refractivity: 118.5348 cm^3
• Polarizability: 46.11909 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -3.53
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 10