1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase ID: 862089
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(noc1CCCC(=O)N1C(c2ncccc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-19(25-14-4-6-17(25)16-5-1-2-11-22-16)8-3-7-18-23-20(24-27-18)15-9-12-21-13-10-15/h1-2,5,9-13,17H,3-4,6-8,14H2
• InChIKey: DVWUYWWJRSFMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• Synonyms: 2-(1-{4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2040057
• LogD (pH = 7.4): 2.218727
• Log P: 2.218918
• Molar Refractivity: 110.6987 cm^3
• Polarizability: 38.729362 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.57
• LOG S: -1.89
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 6