N-(2,3-difluorophenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 341292
• Molecular Formular: C13H16F2N2O2
• Molecular Mass: 270.2751464
• Monoisotopic Mass: 270.1179842
• SMILES: C(=O)(N1C(CCO)CCC1)Nc1c(c(F)ccc1)F
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1cccc(c1F)F
• InChI: InChI=1S/C13H16F2N2O2/c14-10-4-1-5-11(12(10)15)16-13(19)17-7-2-3-9(17)6-8-18/h1,4-5,9,18H,2-3,6-8H2,(H,16,19)
• InChIKey: VTPFNKLRYSIDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-difluorophenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-difluorophenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• Synonyms: N-(2,3-difluorophenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.198533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4455881
• LogD (pH = 7.4): 1.4455233
• Log P: 1.445589
• Molar Refractivity: 68.1928 cm^3
• Polarizability: 24.917269 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.93
• LOG S: -1.97
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3