2-(2,4-difluorophenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 721159
• Molecular Formular: C19H16F2N4O2
• Molecular Mass: 370.3527464
• Monoisotopic Mass: 370.12413221
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16F2N4O2/c20-13-7-6-12(14(21)11-13)10-17(26)25-9-3-5-16(25)19-23-18(24-27-19)15-4-1-2-8-22-15/h1-2,4,6-8,11,16H,3,5,9-10H2
• InChIKey: GJSPSXPQNOZCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-(5-{1-[(2,4-difluorophenyl)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3636096
• LogD (pH = 7.4): 3.3636096
• Log P: 3.3636096
• Molar Refractivity: 104.1382 cm^3
• Polarizability: 35.370316 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.79
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4