2-{5-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 664553
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1cscc1
• InChI: InChI=1S/C16H14N4O2S/c21-16(11-6-9-23-10-11)20-8-3-5-13(20)15-18-14(19-22-15)12-4-1-2-7-17-12/h1-2,4,6-7,9-10,13H,3,5,8H2
• InChIKey: YVZQJOHYEIJQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7306812
• LogD (pH = 7.4): 2.7306812
• Log P: 2.7306812
• Molar Refractivity: 96.7598 cm^3
• Polarizability: 32.59982 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.13
• LOG S: -2.54
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3