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

• ChemBase ID: 560597
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cn2ccc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-19(14-25-13-10-15-6-1-2-8-17(15)25)26-12-5-9-18(26)21-23-20(24-28-21)16-7-3-4-11-22-16/h1-4,6-8,10-11,13,18H,5,9,12,14H2
• InChIKey: WGYQBHATCRSKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(indol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.30256
• LogD (pH = 7.4): 3.30256
• Log P: 3.30256
• Molar Refractivity: 114.4656 cm^3
• Polarizability: 41.152534 Å^3
• Polar Surface Area: 77.05 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: 2.69
• LOG S: -4.22
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4