1-acetyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 381656
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN1C(=O)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C18H19N3O3/c1-13(22)21-11-5-8-16(21)18(23)20-15-7-2-3-9-17(15)24-14-6-4-10-19-12-14/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3,(H,20,23)
• InChIKey: LYQKVURACNEFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.786927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1832331
• LogD (pH = 7.4): 1.2290753
• Log P: 1.2297175
• Molar Refractivity: 89.9914 cm^3
• Polarizability: 34.334743 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.85
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4