5-chloro-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase ID: 599810
• Molecular Formular: C17H14ClN5O2
• Molecular Mass: 355.77836
• Monoisotopic Mass: 355.08360239
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2ncc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H14ClN5O2/c18-11-6-7-13(20-10-11)17(24)23-9-3-5-14(23)16-21-15(22-25-16)12-4-1-2-8-19-12/h1-2,4,6-8,10,14H,3,5,9H2
• InChIKey: JVXBWRFAOPJOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC Traditional name: 5-chloro-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• Synonyms: 5-chloro-2-{[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7107143
• LogD (pH = 7.4): 2.7107146
• Log P: 2.7107146
• Molar Refractivity: 101.9299 cm^3
• Polarizability: 34.9468 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.15
• LOG S: -2.78
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3