N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase ID: 540329
• Molecular Formular: C18H17F2N3O3
• Molecular Mass: 361.3426864
• Monoisotopic Mass: 361.12379786
• SMILES: c1(c(CNC(=O)CC2NC(=O)CC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c19-12-3-5-15(14(20)8-12)26-18-11(2-1-7-21-18)10-22-17(25)9-13-4-6-16(24)23-13/h1-3,5,7-8,13H,4,6,9-10H2,(H,22,25)(H,23,24)
• InChIKey: NNOUKCAZOVONSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• Synonyms: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4987814
• LogD (pH = 7.4): 1.4988352
• Log P: 1.4988365
• Molar Refractivity: 88.8738 cm^3
• Polarizability: 33.807846 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.02
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6