N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 763729
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(Oc2c(C)cccc2)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-7-3-4-9-17(14)26-20-16(8-5-11-21-20)13-22-19(25)15(2)23-12-6-10-18(23)24/h3-5,7-9,11,15H,6,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: PGXLNXDDUYSYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2224493
• LogD (pH = 7.4): 2.2225137
• Log P: 2.2225146
• Molar Refractivity: 98.5032 cm^3
• Polarizability: 37.947098 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6