N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 859299
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H25N3O3/c1-14-7-4-8-15(2)19(14)27-21-17(9-5-11-22-21)13-23-20(26)16(3)24-12-6-10-18(24)25/h4-5,7-9,11,16H,6,10,12-13H2,1-3H3,(H,23,26)
• InChIKey: WMIVQDFTMNLTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.735871
• LogD (pH = 7.4): 2.7359352
• Log P: 2.735936
• Molar Refractivity: 103.5444 cm^3
• Polarizability: 39.711155 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: 2.87
• LOG S: -3.44
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6